(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid

C11H14ClNO2 — CID 70178443

IUPAC(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
SMILESCC[C@](N)(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-2-11(13,10(14)15)7-8-3-5-9(12)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyHQQXITUVTCUAAL-NSHDSACASA-N
MW227.69 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid

(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid (PubChem CID 70178443) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
PubChem CID70178443
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
SMILESCC[C@](N)(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-2-11(13,10(14)15)7-8-3-5-9(12)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyHQQXITUVTCUAAL-NSHDSACASA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
2-amino-2-[[4-(methoxymethoxy)phenyl]methyl]butanoic acid
CID 146628259
2-amino-2-benzylpentanoic acid
CID 24974249
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
CID 22373683
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
CID 122378563
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
2-amino-N-[2-(4-chlorophenyl)ethyl]-2-ethylbutanamide
CID 79813408
(2R)-2-amino-2-[(4-fluoro-2,3-dihydroxyphenyl)methyl]butanoic acid
CID 10354414
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
2-chloro-4-(4-chlorophenyl)-3,3-dimethylbutanamide
CID 140676450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid?
The IUPAC name of (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid (CID 70178443) is (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid is CC[C@](N)(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid?
The InChIKey is HQQXITUVTCUAAL-NSHDSACASA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-11(13,10(14)15)7-8-3-5-9(12)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid?
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid is sourced from PubChem (CID 70178443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).