188626
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255
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5.4641
3.732
4.5981
5.4641
5.4641
8.0622
7.1962
6.3301
6.3301
2.866
5.4641
2.866
4.5981
3.732
4.5981
5.4641
2
8.0622
8.9282
6.8671
6.5422
6.9407
2.654
2.2554
5.6762
6.0747
3.0781
3.4766
4.386
3.9875
3.9441
4.3426
7.1962
1.69
1.4631
2.31
9.2382
9.4651
8.6182
4.0611
1.5
-1.5
3
-1.5
4.5
2
3.5
3
2
-3
0.5
-4
0
-2.5
-1
3.5
-4.5
3
3.5
2.69
1.4174
2.1077
-2.4174
-3.1077
-0.0826
0.6077
-4.5826
-3.8923
0.5826
-0.1077
-3.0826
-2.3923
4.12
-3.9631
-4.81
-5.0369
2.9631
3.81
4.0369
3.31
5
8
7
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
309
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0723800400000000000000000000000000000000000000000000000000000000000001E04100800000828E5C006820802C00608080001901800000000000010000081880000020000200020024000041600B000000000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-2-acetamido-3-(3-butoxy-3-oxo-propyl)sulfanyl-propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-2-acetamido-3-[(3-butoxy-3-oxopropyl)thio]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-2-acetamido-3-(3-butoxy-3-oxopropyl)sulfanylpropanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-2-acetamido-3-(3-butoxy-3-oxidanylidene-propyl)sulfanyl-propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-2-acetamido-3-[(3-butoxy-3-keto-propyl)thio]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C12H21NO5S/c1-3-4-6-18-11(15)5-7-19-8-10(12(16)17)13-9(2)14/h10H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t10-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FIAVCLRCTBWPHS-JTQLQIEISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.114044
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C12H21NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.36384
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCOC(=O)CCSCC(C(=O)O)NC(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCOC(=O)CCSC[C@@H](C(=O)O)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.114044
19
1
1
0
0
0
0
0
1
2