2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid

C14H15ClN2O5 — CID 120535892

IUPAC2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC(CC1CC1)C(=O)O
InChIInChI=1S/C14H15ClN2O5/c15-11-7-10(17(21)22)4-3-9(11)6-13(18)16-12(14(19)20)5-8-1-2-8/h3-4,7-8,12H,1-2,5-6H2,(H,16,18)(H,19,20)
InChIKeyIIEJSDBTDXWPLR-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.16
Rot. Bonds7

About 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid

2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 120535892) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid
PubChem CID120535892
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC(CC1CC1)C(=O)O
InChIInChI=1S/C14H15ClN2O5/c15-11-7-10(17(21)22)4-3-9(11)6-13(18)16-12(14(19)20)5-8-1-2-8/h3-4,7-8,12H,1-2,5-6H2,(H,16,18)(H,19,20)
InChIKeyIIEJSDBTDXWPLR-UHFFFAOYSA-N
XLogP2.16
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.16
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'}

Analyze 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
3-(2-chloro-4-nitrophenyl)-1-cyclopropylpropan-1-ol
CID 63354831
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid (CID 120535892) is 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC(CC1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is IIEJSDBTDXWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-11-7-10(17(21)22)4-3-9(11)6-13(18)16-12(14(19)20)5-8-1-2-8/h3-4,7-8,12H,1-2,5-6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid?
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 326.74 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 120535892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).