13922647
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8
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6
1
1
1
1
1
1
1
1
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21
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5
255
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3.403
6.001
10.3312
2.5369
9.4651
3.403
5.135
8.5991
7.7331
6.8671
8.5991
4.269
6.001
4.269
9.4651
3.403
7.3346
8.1316
7.2656
6.4685
8.0622
4.269
5.135
4.481
4.8796
9.136
8.0622
3.403
10.8681
2
-1.345
-0.845
0.655
0.155
-0.845
1.655
0.655
1.655
0.155
0.655
0.655
0.155
0.155
-0.845
0.155
0.655
-0.3199
-0.3199
1.13
1.13
0.965
0.775
1.275
-1.4276
-0.7373
1.965
1.965
-1.965
0.345
0.465
6
6
11
12
8
7
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
284
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800802C002040800019018000000000000000000818800000200120080200440000416009000009C17020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-amino-5-[[(1S)-1-carboxy-2-sulfanyl-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-amino-5-[[(1S)-1-carboxy-2-mercaptoethyl]amino]-5-oxopentanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-amino-5-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-azanyl-5-oxidanylidene-5-[[(2S)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S)-2-amino-5-[[(1S)-1-carboxy-2-mercapto-ethyl]amino]-5-keto-valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
RITKHVBHSGLULN-CRCLSJGQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
250.062343
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C8H14N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
250.27216
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C(CC(=O)N[C@H](CS)C(=O)O)[C@@H](C(=O)O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
250.062343
16
2
2
0
0
0
0
0
1
2