1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid

C16H21NO3S — CID 43351141

IUPAC1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCSc1ccccc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)10-4-5-11-16)9-6-12-21-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20)
InChIKeySBKMIZAYSYDWIZ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.07
Rot. Bonds7

About 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid

1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 43351141) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
PubChem CID43351141
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCSc1ccccc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)10-4-5-11-16)9-6-12-21-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20)
InChIKeySBKMIZAYSYDWIZ-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
CID 65453250
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164463
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
CID 115877913
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid (CID 43351141) is 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid is O=C(CCCSc1ccccc1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is SBKMIZAYSYDWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)10-4-5-11-16)9-6-12-21-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,17,18)(H,19,20).
What are the key properties of 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).