(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid

C15H18N2O5 — CID 163717216

IUPAC(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyKOKKVYWTGHCSIC-ZDUSSCGKSA-N
MW306.32 g/mol
LogP1.90
Rot. Bonds6

About (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid

(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid (PubChem CID 163717216) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
PubChem CID163717216
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1
InChIInChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyKOKKVYWTGHCSIC-ZDUSSCGKSA-N
XLogP1.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Nitro-3-phenyl-L-alanine
CID 13706
Nitrobestatin
CID 6480937
N-(4-Nitrobenzoyl)-L-glutamic acid
CID 2724179
3-Acetamido-3-(4-nitrophenyl)propanoic acid
CID 2856612
4-Nitrophenylalanine
CID 65089
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
CID 2734751
2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-nitrophenyl)-(2S)-propanoic acid
CID 21349552
3-Nitro-L-phenylalanine
CID 2761812
p-Nitro-D-phenylalanine
CID 679497
(2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 2761482
N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine
CID 7021882
N-(4-Nitrobenzoyl)-L-glutamic acid hemihydrate
CID 95525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid (CID 163717216) is (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is KOKKVYWTGHCSIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(11-3-1-2-4-11)16-13(15(19)20)9-10-5-7-12(8-6-10)17(21)22/h5-8,11,13H,1-4,9H2,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid?
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 163717216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).