(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid

C13H17NO3S — CID 107563529

IUPAC(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)c1ccccc1SC)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-6-10(13(16)17)14-12(15)9-7-4-5-8-11(9)18-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyGPONTPMIETWFHH-SNVBAGLBSA-N
MW267.35 g/mol
LogP2.39
Rot. Bonds6

About (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid

(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid (PubChem CID 107563529) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
PubChem CID107563529
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)c1ccccc1SC)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-3-6-10(13(16)17)14-12(15)9-7-4-5-8-11(9)18-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyGPONTPMIETWFHH-SNVBAGLBSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid (CID 107563529) is (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid is CCC[C@@H](NC(=O)c1ccccc1SC)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The InChIKey is GPONTPMIETWFHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-6-10(13(16)17)14-12(15)9-7-4-5-8-11(9)18-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107563529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).