(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid

C11H10ClN3O6 — CID 61141772

IUPAC(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H10ClN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyCRSQBOAILHPCCK-QMMMGPOBSA-N
MW315.67 g/mol
LogP0.31
Rot. Bonds6

About (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 61141772) has the molecular formula C11H10ClN3O6 and a molecular weight of 315.67 g/mol. Its IUPAC name is (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
PubChem CID61141772
Molecular FormulaC11H10ClN3O6
Molecular Weight315.67 g/mol
Exact Mass315.03
IUPAC Name(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C11H10ClN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyCRSQBOAILHPCCK-QMMMGPOBSA-N
XLogP0.31
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.67
LogP ≤ 50.31
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

(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
CID 151470981
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 61141772) is (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is CRSQBOAILHPCCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 315.67 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 61141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).