(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid

C11H11N3O6 — CID 30110651

IUPAC(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11N3O6/c12-9(15)5-8(11(17)18)13-10(16)6-2-1-3-7(4-6)14(19)20/h1-4,8H,5H2,(H2,12,15)(H,13,16)(H,17,18)/t8-/m1/s1
InChIKeyIWXOHJUHBOHALQ-MRVPVSSYSA-N
MW281.22 g/mol
LogP-0.35
Rot. Bonds6

About (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 30110651) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
PubChem CID30110651
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H11N3O6/c12-9(15)5-8(11(17)18)13-10(16)6-2-1-3-7(4-6)14(19)20/h1-4,8H,5H2,(H2,12,15)(H,13,16)(H,17,18)/t8-/m1/s1
InChIKeyIWXOHJUHBOHALQ-MRVPVSSYSA-N
XLogP-0.35
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-0.35
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

4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 30110651) is (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is IWXOHJUHBOHALQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11N3O6/c12-9(15)5-8(11(17)18)13-10(16)6-2-1-3-7(4-6)14(19)20/h1-4,8H,5H2,(H2,12,15)(H,13,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 281.22 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 30110651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).