(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid

C9H10BrNO2 — CID 95731754

IUPAC(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
SMILESCc1cc([C@H](N)C(=O)O)ccc1Br
InChIInChI=1S/C9H10BrNO2/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyRXEBUKGZPRODHL-QMMMGPOBSA-N
MW244.09 g/mol
LogP1.84
Rot. Bonds2

About (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid

(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid (PubChem CID 95731754) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
PubChem CID95731754
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
SMILESCc1cc([C@H](N)C(=O)O)ccc1Br
InChIInChI=1S/C9H10BrNO2/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyRXEBUKGZPRODHL-QMMMGPOBSA-N
XLogP1.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(4-hydroxy-3-methylphenyl)acetic acid
CID 130654274
2-amino-2-(3-bromo-4-hydroxy-5-methylphenyl)acetic acid
CID 84710017
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
2-amino-2-(4-bromo-3-hydroxy-5-methylphenyl)acetic acid
CID 84806320
2-amino-2-(4-amino-3,5-dimethylphenyl)acetic acid
CID 55297559
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
2-amino-2-[3-bromo-4-(fluoromethyl)phenyl]acetic acid
CID 84710656
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid (CID 95731754) is (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid is Cc1cc([C@H](N)C(=O)O)ccc1Br.
What is the InChIKey of (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid?
The InChIKey is RXEBUKGZPRODHL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5-4-6(2-3-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid?
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid has a molecular weight of 244.09 g/mol, XLogP of 1.84, 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-3-methylphenyl)acetic acid is sourced from PubChem (CID 95731754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).