(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid

C17H14Cl3NO3 — CID 7340434

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-13-5-6-14(19)15(20)9-13/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyQQFDCBSRNFLGNQ-NSHDSACASA-N
MW386.66 g/mol
LogP4.92
Rot. Bonds6

About (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid

(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid (PubChem CID 7340434) has the molecular formula C17H14Cl3NO3 and a molecular weight of 386.66 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
PubChem CID7340434
Molecular FormulaC17H14Cl3NO3
Molecular Weight386.66 g/mol
Exact Mass385.00
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-13-5-6-14(19)15(20)9-13/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyQQFDCBSRNFLGNQ-NSHDSACASA-N
XLogP4.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid
CID 18775024

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid (CID 7340434) is (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid is O=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid?
The InChIKey is QQFDCBSRNFLGNQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H14Cl3NO3/c18-12-3-1-10(2-4-12)7-11(8-16(22)23)17(24)21-13-5-6-14(19)15(20)9-13/h1-6,9,11H,7-8H2,(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid?
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid has a molecular weight of 386.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).