(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid

C12H12Cl2N2O4 — CID 61142148

IUPAC(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O4/c13-7-2-1-6(8(14)4-7)3-11(18)16-9(12(19)20)5-10(15)17/h1-2,4,9H,3,5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyXCJRKRNTNBYHOO-VIFPVBQESA-N
MW319.14 g/mol
LogP0.98
Rot. Bonds6

About (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 61142148) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID61142148
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O4/c13-7-2-1-6(8(14)4-7)3-11(18)16-9(12(19)20)5-10(15)17/h1-2,4,9H,3,5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeyXCJRKRNTNBYHOO-VIFPVBQESA-N
XLogP0.98
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid
CID 108802876
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
(2S)-4-amino-2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]-4-oxobutanoic acid
CID 70351453
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
(2S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 114006523

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid (CID 61142148) is (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is XCJRKRNTNBYHOO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c13-7-2-1-6(8(14)4-7)3-11(18)16-9(12(19)20)5-10(15)17/h1-2,4,9H,3,5H2,(H2,15,17)(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 319.14 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61142148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).