(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid

C20H22ClNO3 — CID 1083490

IUPAC(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
SMILESCc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C20H22ClNO3/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(24)25)19(23)22-17-6-4-16(21)5-7-17/h4-10,14,18H,11H2,1-3H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1
InChIKeyDRNQCDRSQDXCCL-RDTXWAMCSA-N
MW359.85 g/mol
LogP4.47
Rot. Bonds6

About (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid

(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid (PubChem CID 1083490) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
PubChem CID1083490
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid
SMILESCc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C20H22ClNO3/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(24)25)19(23)22-17-6-4-16(21)5-7-17/h4-10,14,18H,11H2,1-3H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1
InChIKeyDRNQCDRSQDXCCL-RDTXWAMCSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyanilino)-2-methyl-4-oxobutanoic acid
CID 1049963
4-anilino-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoate
CID 3297532
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
4-(3,5-dimethylphenyl)-3-methyl-N-(4-methylphenyl)butanamide
CID 2847488
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
(2R)-N-(4-chlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537449

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid (CID 1083490) is (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid is Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid?
The InChIKey is DRNQCDRSQDXCCL-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(24)25)19(23)22-17-6-4-16(21)5-7-17/h4-10,14,18H,11H2,1-3H3,(H,22,23)(H,24,25)/t14-,18-/m1/s1.
What are the key properties of (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid?
(2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid has a molecular weight of 359.85 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(4-chloroanilino)-3-[(3,5-dimethylphenyl)methyl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 1083490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).