(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid

C17H21NO3 — CID 129415150

IUPAC(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C17H21NO3/c1-12-6-2-5-9-14(12)15(11-17(20)21)18-16(19)10-13-7-3-4-8-13/h2-3,5-7,9,13,15H,4,8,10-11H2,1H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
InChIKeyKDEOOXQXOLUSPL-HIFRSBDPSA-N
MW287.36 g/mol
LogP2.98
Rot. Bonds6

About (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 129415150) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID129415150
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C17H21NO3/c1-12-6-2-5-9-14(12)15(11-17(20)21)18-16(19)10-13-7-3-4-8-13/h2-3,5-7,9,13,15H,4,8,10-11H2,1H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
InChIKeyKDEOOXQXOLUSPL-HIFRSBDPSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
CID 38591349
2-[(1S)-cyclopent-2-en-1-yl]-N-[(1R)-1,2-diphenylethyl]acetamide
CID 34189438
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
2-[(1R)-cyclopent-2-en-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 30906754
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(2R)-2-[(2-cyclopent-2-en-1-ylacetyl)amino]propanoic acid
CID 78972953
(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
(3R)-3-[[2-(4-cyclopropyltriazol-1-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124693975
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid (CID 129415150) is (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@@H]1C=CCC1.
What is the InChIKey of (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is KDEOOXQXOLUSPL-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-6-2-5-9-14(12)15(11-17(20)21)18-16(19)10-13-7-3-4-8-13/h2-3,5-7,9,13,15H,4,8,10-11H2,1H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 129415150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).