2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid

C11H12N2O6 — CID 153326234

IUPAC2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1CC(NC(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6-4-8(13(18)19)3-2-7(6)5-9(10(14)15)12-11(16)17/h2-4,9,12H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySQKIKRHLKPSIFY-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.17
Rot. Bonds5

About 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid

2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid (PubChem CID 153326234) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
PubChem CID153326234
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1CC(NC(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6-4-8(13(18)19)3-2-7(6)5-9(10(14)15)12-11(16)17/h2-4,9,12H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeySQKIKRHLKPSIFY-UHFFFAOYSA-N
XLogP1.17
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.17
H-Bond Donors ≤ 53
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

(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
CID 145251987
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
CID 63353578
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929

Frequently Asked Questions

What is the IUPAC name of 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid (CID 153326234) is 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid is Cc1cc([N+](=O)[O-])ccc1CC(NC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid?
The InChIKey is SQKIKRHLKPSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6-4-8(13(18)19)3-2-7(6)5-9(10(14)15)12-11(16)17/h2-4,9,12H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid?
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid is sourced from PubChem (CID 153326234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).