(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid

C10H10N4O7 — CID 63715717

IUPAC(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C(=O)O
InChIInChI=1S/C10H10N4O7/c11-7(15)2-6(10(18)19)13-9(17)5-1-4(14(20)21)3-12-8(5)16/h1,3,6H,2H2,(H2,11,15)(H,12,16)(H,13,17)(H,18,19)/t6-/m0/s1
InChIKeyZGPVAOPKKXFHJM-LURJTMIESA-N
MW298.21 g/mol
LogP-1.66
Rot. Bonds6

About (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 63715717) has the molecular formula C10H10N4O7 and a molecular weight of 298.21 g/mol. Its IUPAC name is (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID63715717
Molecular FormulaC10H10N4O7
Molecular Weight298.21 g/mol
Exact Mass298.05
IUPAC Name(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C(=O)O
InChIInChI=1S/C10H10N4O7/c11-7(15)2-6(10(18)19)13-9(17)5-1-4(14(20)21)3-12-8(5)16/h1,3,6H,2H2,(H2,11,15)(H,12,16)(H,13,17)(H,18,19)/t6-/m0/s1
InChIKeyZGPVAOPKKXFHJM-LURJTMIESA-N
XLogP-1.66
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
N-(2-amino-2-oxoethyl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 60715827
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 64671123
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 26708469
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
CID 151470981
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115362145

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid (CID 63715717) is (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is ZGPVAOPKKXFHJM-LURJTMIESA-N. The full InChI is InChI=1S/C10H10N4O7/c11-7(15)2-6(10(18)19)13-9(17)5-1-4(14(20)21)3-12-8(5)16/h1,3,6H,2H2,(H2,11,15)(H,12,16)(H,13,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 298.21 g/mol, XLogP of -1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 63715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).