2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid

C11H12N2O5 — CID 61292265

IUPAC2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H12N2O5/c1-6-3-4-8(13(17)18)5-9(6)10(14)12-7(2)11(15)16/h3-5,7H,1-2H3,(H,12,14)(H,15,16)
InChIKeyQNWYGVSFTXGMOF-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.11
Rot. Bonds4

About 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid

2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid (PubChem CID 61292265) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
PubChem CID61292265
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H12N2O5/c1-6-3-4-8(13(17)18)5-9(6)10(14)12-7(2)11(15)16/h3-5,7H,1-2H3,(H,12,14)(H,15,16)
InChIKeyQNWYGVSFTXGMOF-UHFFFAOYSA-N
XLogP1.11
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.11
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

3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-methyl-N-[(1R)-1-naphthalen-2-ylethyl]-5-nitrobenzamide
CID 46178562
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid (CID 61292265) is 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The InChIKey is QNWYGVSFTXGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6-3-4-8(13(17)18)5-9(6)10(14)12-7(2)11(15)16/h3-5,7H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 61292265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).