2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid

C11H13N3O6 — CID 66165114

IUPAC2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc(NC(=O)NCC(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-4-7(2-3-8(6)14(19)20)13-11(18)12-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyFFIYIAIEJSPVKG-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.47
Rot. Bonds5

About 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid

2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 66165114) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID66165114
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1cc(NC(=O)NCC(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-4-7(2-3-8(6)14(19)20)13-11(18)12-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyFFIYIAIEJSPVKG-UHFFFAOYSA-N
XLogP0.47
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.47
H-Bond Donors ≤ 54
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

1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
(2S)-2-hydroxy-3-[(6-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107840624
2-hydroxy-3-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107586007
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid (CID 66165114) is 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid is Cc1cc(NC(=O)NCC(O)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is FFIYIAIEJSPVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6-4-7(2-3-8(6)14(19)20)13-11(18)12-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,12,13,18).
What are the key properties of 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid?
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 66165114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).