3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid

C10H11N3O6 — CID 64896844

IUPAC3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-6(4-9(15)16)10(17)12-7-2-1-5(14)3-8(7)13(18)19/h1-3,6,14H,4,11H2,(H,12,17)(H,15,16)
InChIKeyHMQHQZBVEWWTDC-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.04
Rot. Bonds5

About 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid

3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 64896844) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
PubChem CID64896844
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-6(4-9(15)16)10(17)12-7-2-1-5(14)3-8(7)13(18)19/h1-3,6,14H,4,11H2,(H,12,17)(H,15,16)
InChIKeyHMQHQZBVEWWTDC-UHFFFAOYSA-N
XLogP0.04
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-bromo-N-(4-hydroxy-2-nitrophenyl)-3-methylbutanamide
CID 43695620
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid (CID 64896844) is 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is HMQHQZBVEWWTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c11-6(4-9(15)16)10(17)12-7-2-1-5(14)3-8(7)13(18)19/h1-3,6,14H,4,11H2,(H,12,17)(H,15,16).
What are the key properties of 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid?
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 269.21 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64896844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).