2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid

C14H16N2O5 — CID 119202503

IUPAC2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)15(11-5-6-11)13(17)8-10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyCZMJFFNPHDZGKQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.60
Rot. Bonds6

About 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid

2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid (PubChem CID 119202503) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
PubChem CID119202503
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)15(11-5-6-11)13(17)8-10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyCZMJFFNPHDZGKQ-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 119202171
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
CID 71853212
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 110003767
sodium 2-(3-nitrophenyl)acetate
CID 20571503
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid (CID 119202503) is 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)Cc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid?
The InChIKey is CZMJFFNPHDZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(14(18)19)15(11-5-6-11)13(17)8-10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid?
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119202503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).