(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid

C22H25NO4 — CID 54228911

IUPAC(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-27-18-11-9-16(10-12-18)15-19(20(24)25)23-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyQHVBFLCKZYRHIR-IBGZPJMESA-N
MW367.45 g/mol
LogP3.32
Rot. Bonds7

About (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid

(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid (PubChem CID 54228911) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
PubChem CID54228911
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-27-18-11-9-16(10-12-18)15-19(20(24)25)23-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyQHVBFLCKZYRHIR-IBGZPJMESA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
CID 54536021
methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 100615641
(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid
CID 54189116
N-[1-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 110437540
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237635
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-4-hydroxy-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 107822481

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid (CID 54228911) is (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid is COc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The InChIKey is QHVBFLCKZYRHIR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4/c1-27-18-11-9-16(10-12-18)15-19(20(24)25)23-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 54228911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).