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

C11H10ClFN2O4 — CID 107998151

IUPAC(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H10ClFN2O4/c12-6-2-1-5(3-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyYUMCJSNZSNLGBH-MRVPVSSYSA-N
MW288.66 g/mol
LogP0.54
Rot. Bonds5

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

(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 107998151) has the molecular formula C11H10ClFN2O4 and a molecular weight of 288.66 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
PubChem CID107998151
Molecular FormulaC11H10ClFN2O4
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H10ClFN2O4/c12-6-2-1-5(3-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyYUMCJSNZSNLGBH-MRVPVSSYSA-N
XLogP0.54
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533737
4-amino-2-[(6-chloropyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43240154
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid (CID 107998151) is (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is YUMCJSNZSNLGBH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10ClFN2O4/c12-6-2-1-5(3-7(6)13)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 288.66 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).