3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid

C16H21NO3S — CID 119351204

IUPAC3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid
SMILESCc1ccc(SC2(C(=O)NCCC(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-4-6-13(7-5-12)21-16(9-2-3-10-16)15(20)17-11-8-14(18)19/h4-7H,2-3,8-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyGEZLMYQQIRKZJE-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.99
Rot. Bonds6

About 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid

3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid (PubChem CID 119351204) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid
PubChem CID119351204
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid
SMILESCc1ccc(SC2(C(=O)NCCC(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-4-6-13(7-5-12)21-16(9-2-3-10-16)15(20)17-11-8-14(18)19/h4-7H,2-3,8-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyGEZLMYQQIRKZJE-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfanylcyclopentane-1-carboxamide
CID 119430614
1-(4-methylphenyl)sulfanyl-N-(2-pyrrolidin-3-ylethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119534547
1-(4-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)cyclopentane-1-carboxamide
CID 119556086
N-(2-aminoethyl)-1-phenylsulfanylcyclopentane-1-carboxamide
CID 119383808
cis-(1S,3R)-3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676919
N-(2-amino-2-methylpropyl)-1-phenylsulfanylcyclopentane-1-carboxamide;hydrochloride
CID 119628222
1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 55436081
N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen
CID 91460282
3-[(1-hydroxycyclohexanecarbonyl)amino]propanoic acid
CID 115729988
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfanylcyclopentyl]methanone
CID 119622558
2-amino-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]acetamide;hydrochloride
CID 119344397
[3-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfanylcyclopentyl]methanone
CID 119395809

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid (CID 119351204) is 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid is Cc1ccc(SC2(C(=O)NCCC(=O)O)CCCC2)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is GEZLMYQQIRKZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-4-6-13(7-5-12)21-16(9-2-3-10-16)15(20)17-11-8-14(18)19/h4-7H,2-3,8-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid?
3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)sulfanylcyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 119351204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).