1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid

C16H21NO3S — CID 15670224

IUPAC1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)C(CS)Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)8-4-5-9-16)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13,21H,4-5,8-11H2,(H,17,18)(H,19,20)
InChIKeyOTPNNJFVZUUNEI-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.29
Rot. Bonds6

About 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid

1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 15670224) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID15670224
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)C(CS)Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)8-4-5-9-16)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13,21H,4-5,8-11H2,(H,17,18)(H,19,20)
InChIKeyOTPNNJFVZUUNEI-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-amino-4-phenylbutanoyl)amino]cyclobutane-1-carboxylic acid
CID 114929079
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CID 69315148
4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 76894205
N-(1-acetylcyclohexyl)-2-amino-3-phenylpropanamide
CID 20668330
4-[[(2R)-2-amino-3-phenylpropanoyl]amino]oxane-4-carboxylic acid
CID 115292457
1-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176556
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176363
1-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119168113
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
1-(2-propylpentanoylamino)cyclopentane-1-carboxylic acid
CID 82984418

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid (CID 15670224) is 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)C(CS)Cc1ccccc1.
What is the InChIKey of 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is OTPNNJFVZUUNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-14(17-16(15(19)20)8-4-5-9-16)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13,21H,4-5,8-11H2,(H,17,18)(H,19,20).
What are the key properties of 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid?
1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 15670224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).