(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid

C15H19NO4S — CID 67364924

IUPAC(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
SMILESCCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-13(17)10-6-4-5-7-11(10)14(18)16-12(15(19)20)8-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyLKLHXCMPXOTRHE-LBPRGKRZSA-N
MW309.39 g/mol
LogP2.22
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid (PubChem CID 67364924) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
PubChem CID67364924
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
SMILESCCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-13(17)10-6-4-5-7-11(10)14(18)16-12(15(19)20)8-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyLKLHXCMPXOTRHE-LBPRGKRZSA-N
XLogP2.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid (CID 67364924) is (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid is CCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid?
The InChIKey is LKLHXCMPXOTRHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-13(17)10-6-4-5-7-11(10)14(18)16-12(15(19)20)8-9-21-2/h4-7,12H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 67364924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).