(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid

C14H18Cl2N2O3 — CID 40609007

IUPAC(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CN[C@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-8(2)7-17-11(14(20)21)6-12(19)18-10-5-3-4-9(15)13(10)16/h3-5,8,11,17H,6-7H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyVIZUXRMIFGFXBC-LLVKDONJSA-N
MW333.22 g/mol
LogP3.02
Rot. Bonds7

About (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid

(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 40609007) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID40609007
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CN[C@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-8(2)7-17-11(14(20)21)6-12(19)18-10-5-3-4-9(15)13(10)16/h3-5,8,11,17H,6-7H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyVIZUXRMIFGFXBC-LLVKDONJSA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
N-(2,3-dichlorophenyl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131743
(2R)-4-(2,3-dichloroanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
CID 25470489

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid (CID 40609007) is (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid is CC(C)CN[C@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is VIZUXRMIFGFXBC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-8(2)7-17-11(14(20)21)6-12(19)18-10-5-3-4-9(15)13(10)16/h3-5,8,11,17H,6-7H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid?
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 333.22 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 40609007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).