(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid

C10H11N3O5 — CID 22859396

IUPAC(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5/c11-8(5-9(14)15)10(16)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyJPSVAMXHSUXSEY-QMMMGPOBSA-N
MW253.21 g/mol
LogP0.34
Rot. Bonds5

About (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid

(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 22859396) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
PubChem CID22859396
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5/c11-8(5-9(14)15)10(16)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyJPSVAMXHSUXSEY-QMMMGPOBSA-N
XLogP0.34
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
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

2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
CID 70303012
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid (CID 22859396) is (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is JPSVAMXHSUXSEY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N3O5/c11-8(5-9(14)15)10(16)12-6-1-3-7(4-2-6)13(17)18/h1-4,8H,5,11H2,(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 22859396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).