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

C18H19ClN2O3 — CID 7590961

IUPAC(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h2-10,12,16,20H,11H2,1H3,(H,21,22)(H,23,24)/t12-,16+/m1/s1
InChIKeyDRKFWUKBEHQUKI-WBMJQRKESA-N
MW346.81 g/mol
LogP3.47
Rot. Bonds7

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

(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid (PubChem CID 7590961) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
PubChem CID7590961
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESC[C@@H](N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h2-10,12,16,20H,11H2,1H3,(H,21,22)(H,23,24)/t12-,16+/m1/s1
InChIKeyDRKFWUKBEHQUKI-WBMJQRKESA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 2140619
(2R)-4-(4-chloroanilino)-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 93036339
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-phenylacetic acid
CID 103257236
2-[acetyl(1-phenylethyl)amino]-N-(4-chlorophenyl)acetamide
CID 113162054
2-(4-chloroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 9098999
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(3S)-3-phenyl-N-(4-phenylphenyl)butanamide
CID 7925945

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid (CID 7590961) is (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid is C[C@@H](N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The InChIKey is DRKFWUKBEHQUKI-WBMJQRKESA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(13-5-3-2-4-6-13)20-16(18(23)24)11-17(22)21-15-9-7-14(19)8-10-15/h2-10,12,16,20H,11H2,1H3,(H,21,22)(H,23,24)/t12-,16+/m1/s1.
What are the key properties of (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 7590961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).