(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid

C10H12ClNO2 — CID 156800867

IUPAC(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-6(10(13)14)9(12)7-2-4-8(11)5-3-7/h2-6,9H,12H2,1H3,(H,13,14)/t6-,9?/m0/s1
InChIKeyAXYXMBPSIPRCSF-AADKRJSRSA-N
MW213.66 g/mol
LogP2.06
Rot. Bonds3

About (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid

(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid (PubChem CID 156800867) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
PubChem CID156800867
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2/c1-6(10(13)14)9(12)7-2-4-8(11)5-3-7/h2-6,9H,12H2,1H3,(H,13,14)/t6-,9?/m0/s1
InChIKeyAXYXMBPSIPRCSF-AADKRJSRSA-N
XLogP2.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
(2S)-2-aminopropanoic acid;2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 70537702
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
2-amino-3-(4-chlorophenyl)-3-fluoropropanoic acid
CID 12799522
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 134926323
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
3-amino-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119794046
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid (CID 156800867) is (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid is C[C@H](C(=O)O)C(N)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is AXYXMBPSIPRCSF-AADKRJSRSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-6(10(13)14)9(12)7-2-4-8(11)5-3-7/h2-6,9H,12H2,1H3,(H,13,14)/t6-,9?/m0/s1.
What are the key properties of (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid?
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 156800867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).