(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid

C18H18ClNO3 — CID 679892

IUPAC(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C[C@H](NCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-6-14(7-3-12)17(21)10-16(18(22)23)20-11-13-4-8-15(19)9-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyVUQLDQIJSJKUPP-INIZCTEOSA-N
MW331.80 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid

(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 679892) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID679892
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C[C@H](NCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-6-14(7-3-12)17(21)10-16(18(22)23)20-11-13-4-8-15(19)9-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyVUQLDQIJSJKUPP-INIZCTEOSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 981622
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 175181689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid (CID 679892) is (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)C[C@H](NCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is VUQLDQIJSJKUPP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-2-6-14(7-3-12)17(21)10-16(18(22)23)20-11-13-4-8-15(19)9-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid?
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 679892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).