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

C11H13N3O6 — CID 61244044

IUPAC4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC(CCO)C(=O)O
InChIInChI=1S/C11H13N3O6/c15-5-4-9(10(16)17)13-11(18)12-7-2-1-3-8(6-7)14(19)20/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,13,18)
InChIKeyMHNHFWBZHZWJHG-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.55
Rot. Bonds6

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

4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 61244044) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID61244044
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC(CCO)C(=O)O
InChIInChI=1S/C11H13N3O6/c15-5-4-9(10(16)17)13-11(18)12-7-2-1-3-8(6-7)14(19)20/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,13,18)
InChIKeyMHNHFWBZHZWJHG-UHFFFAOYSA-N
XLogP0.55
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.55
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)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid (CID 61244044) is 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid is O=C(Nc1cccc([N+](=O)[O-])c1)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is MHNHFWBZHZWJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c15-5-4-9(10(16)17)13-11(18)12-7-2-1-3-8(6-7)14(19)20/h1-3,6,9,15H,4-5H2,(H,16,17)(H2,12,13,18).
What are the key properties of 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 283.24 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61244044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).