70619671
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9.2365
9.5455
6.5715
9.8545
8.5944
10.4965
5.3442
4.4545
6.1266
8.2854
6.5715
8.2854
9.2365
9.8242
7.2771
7.2771
10.6333
10.6333
5.605
4.8994
3.9329
5.1602
3.2273
3.6721
2.2608
2.7056
2
8.1542
8.7981
6.7041
10.9977
11.1349
10.2688
11.1349
10.9977
10.2688
6.7332
10.4609
8.4655
4.4619
3.389
4.1096
1.8233
2.544
4.6162
1.4008
0.2606
-2.3085
-1.7612
-3.2596
-2.6175
-1.9995
-0.558
2.7899
2.3382
-1.0484
0.6643
-0.0484
-1.3575
-0.5484
-0.0443
-1.0526
0.0393
-1.1362
0.4074
1.116
0.8592
2.0814
1.5677
-0.1062
1.3109
-0.3631
0.3455
0.7914
-1.7959
-0.281
-0.4622
0.4038
-1.6378
-1.5007
-0.6346
0.5409
1.2628
-3.3885
-3.224
1.5553
2.1662
-0.5455
1.7502
-0.9616
3.3885
0.1862
6
3
3
3
8
8
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8
8
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28
2
11
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
703
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3802400000000000000000000000580160000000300000000580000000010000001E0C100820000D28CDD804B20883C00218884221D2188002000060001008888188008808603EA8953194600026F601A8880798C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenyl-propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[(5R)-3,3-dimethyl-7-oxidanylidene-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxidanylidene-2-phenyl-propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-keto-3-[[(5R)-7-keto-3,3-dimethyl-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-phenyl-propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H19N2O7PS/c1-16(2)15(26(23,24)25)18-12(20)10(13(18)27-16)17-11(19)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-10,13,15H,1-2H3,(H,17,19)(H,21,22)(H2,23,24,25)/t9?,10?,13-,15?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VBLJQEDLMDZIEO-BBVIOEBPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.065059
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H19N2O7PS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.370022
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
170
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.065059
27
4
1
3
0
0
0
0
1
4