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

C11H12N2O6 — CID 61289814

IUPAC3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6-2-3-7(13(18)19)4-8(6)10(15)12-9(5-14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyHFOLNTPQQZEVKR-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.08
Rot. Bonds5

About 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid

3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid (PubChem CID 61289814) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
PubChem CID61289814
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6-2-3-7(13(18)19)4-8(6)10(15)12-9(5-14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyHFOLNTPQQZEVKR-UHFFFAOYSA-N
XLogP0.08
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid (CID 61289814) is 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
The InChIKey is HFOLNTPQQZEVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6-2-3-7(13(18)19)4-8(6)10(15)12-9(5-14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid?
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 61289814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).