(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid

C10H12BrNO2 — CID 130641100

IUPAC(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid
SMILESCc1cc(Br)ccc1[C@](C)(N)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-6-5-7(11)3-4-8(6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyYDMPHHYIZUMURU-JTQLQIEISA-N
MW258.12 g/mol
LogP2.02
Rot. Bonds2

About (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid

(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid (PubChem CID 130641100) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid
PubChem CID130641100
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid
SMILESCc1cc(Br)ccc1[C@](C)(N)C(=O)O
InChIInChI=1S/C10H12BrNO2/c1-6-5-7(11)3-4-8(6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyYDMPHHYIZUMURU-JTQLQIEISA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(2,4-dimethylphenyl)propanoic acid;hydrochloride
CID 82128471
2-amino-2-(2,5-dimethylphenyl)propanoic acid
CID 24695518
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
CID 130650508
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823
(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
CID 130618665
2-amino-2-(4-methyl-3-pyridinyl)propanoic acid
CID 55292841
2-(2-amino-4-bromophenyl)propan-2-ol
CID 57155706
(2R)-2-amino-2-(4-amino-2-fluorophenyl)propanoic acid
CID 130648656
(2S)-2-amino-2-(2-fluoro-5-methylphenyl)propanoic acid
CID 130985670
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
(2R)-2-amino-2-(6-bromo-5-methyl-3-pyridinyl)propanoic acid
CID 131122855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid (CID 130641100) is (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid is Cc1cc(Br)ccc1[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
The InChIKey is YDMPHHYIZUMURU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-6-5-7(11)3-4-8(6)10(2,12)9(13)14/h3-5H,12H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid?
(2S)-2-amino-2-(4-bromo-2-methylphenyl)propanoic acid has a molecular weight of 258.12 g/mol, XLogP of 2.02, 2 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-bromo-2-methylphenyl)propanoic acid is sourced from PubChem (CID 130641100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).