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

C11H13N3O6 — CID 61184675

IUPAC3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-2-3-7(4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyCBSBMSKXWLYOSM-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.47
Rot. Bonds5

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

3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 61184675) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID61184675
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-6-2-3-7(4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyCBSBMSKXWLYOSM-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

(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (CID 61184675) is 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is Cc1ccc(NC(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is CBSBMSKXWLYOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6-2-3-7(4-9(6)14(19)20)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18).
What are the key properties of 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
3-hydroxy-2-[(4-methyl-3-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 3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61184675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).