(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid

C18H18ClNO3 — CID 93036339

IUPAC(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/t12-,16+/m0/s1
InChIKeyQJSLJLSQEYRTPS-BLLLJJGKSA-N
MW331.80 g/mol
LogP4.17
Rot. Bonds6

About (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid

(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid (PubChem CID 93036339) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
PubChem CID93036339
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/t12-,16+/m0/s1
InChIKeyQJSLJLSQEYRTPS-BLLLJJGKSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 7590961
(2R)-4-anilino-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6944580
(2S)-4-(4-fluoroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoate
CID 6919422
(2R)-4-(4-fluoroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoate
CID 6919421
(2R)-4-(2-iodoanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1117855
4-(2-iodoanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
CID 3128931
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
2-(1-phenylethyl)butanedioic acid
CID 2837676
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
2-[acetyl(1-phenylethyl)amino]-N-(4-chlorophenyl)acetamide
CID 113162054
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid?
The IUPAC name of (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid (CID 93036339) is (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid.
What is the SMILES notation for (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid?
The canonical SMILES for (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid is C[C@@H](c1ccccc1)[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid?
The InChIKey is QJSLJLSQEYRTPS-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/t12-,16+/m0/s1.
What are the key properties of (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid?
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid is sourced from PubChem (CID 93036339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).