(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C16H21NO4S — CID 67365051

IUPAC(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-6-14(18)11-7-4-5-8-12(11)15(19)17-13(16(20)21)9-10-22-2/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyXYOVODQLZVBBHC-ZDUSSCGKSA-N
MW323.41 g/mol
LogP2.61
Rot. Bonds9

About (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 67365051) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID67365051
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-6-14(18)11-7-4-5-8-12(11)15(19)17-13(16(20)21)9-10-22-2/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyXYOVODQLZVBBHC-ZDUSSCGKSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 67365051) is (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CCCC(=O)c1ccccc1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XYOVODQLZVBBHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-6-14(18)11-7-4-5-8-12(11)15(19)17-13(16(20)21)9-10-22-2/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67365051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).