2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid

C16H21NO3S — CID 120523708

IUPAC2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-10-7-8-14(21-12-5-3-4-6-12)13(9-10)15(18)17-11(2)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAKZBVRIMZPLYGN-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.23
Rot. Bonds5

About 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid

2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid (PubChem CID 120523708) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid
PubChem CID120523708
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-10-7-8-14(21-12-5-3-4-6-12)13(9-10)15(18)17-11(2)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAKZBVRIMZPLYGN-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]pentanoic acid
CID 120535030
2-cyclopentylsulfanyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 75446106
2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid
CID 120537819
2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526686
2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 24700633
2-[(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119348543
2-bromo-N-(1-cyclopentylethyl)-5-methylbenzamide
CID 81002782
2-[(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 16774723
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
5-bromo-2-cyclohexylsulfanylbenzoic acid
CID 114896238
(2-cyclopentylsulfanyl-5-methylphenyl)methanamine
CID 107931471
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid (CID 120523708) is 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid is Cc1ccc(SC2CCCC2)c(C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid?
The InChIKey is AKZBVRIMZPLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-7-8-14(21-12-5-3-4-6-12)13(9-10)15(18)17-11(2)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid?
2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 120523708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).