2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid

C12H14N2O5 — CID 62627251

IUPAC2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8(12(16)17)13(2)11(15)7-9-5-3-4-6-10(9)14(18)19/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyOPBJQRSSXLGOGQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.07
Rot. Bonds5

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

2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid (PubChem CID 62627251) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
PubChem CID62627251
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8(12(16)17)13(2)11(15)7-9-5-3-4-6-10(9)14(18)19/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyOPBJQRSSXLGOGQ-UHFFFAOYSA-N
XLogP1.07
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.07
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

N-(1-aminopropan-2-yl)-N-methyl-2-(2-nitrophenyl)acetamide;hydrochloride
CID 119581257
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
N,N-dimethyl-2-[2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981770
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100524896

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid (CID 62627251) is 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The InChIKey is OPBJQRSSXLGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(12(16)17)13(2)11(15)7-9-5-3-4-6-10(9)14(18)19/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 62627251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).