3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid

C10H11BrClNO2 — CID 117472465

IUPAC3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
SMILESCc1c(Cl)cc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C10H11BrClNO2/c1-5-7(9(13)4-10(14)15)2-6(11)3-8(5)12/h2-3,9H,4,13H2,1H3,(H,14,15)
InChIKeyQVXOKOUANREEDR-UHFFFAOYSA-N
MW292.56 g/mol
LogP2.89
Rot. Bonds3

About 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid

3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid (PubChem CID 117472465) has the molecular formula C10H11BrClNO2 and a molecular weight of 292.56 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
PubChem CID117472465
Molecular FormulaC10H11BrClNO2
Molecular Weight292.56 g/mol
Exact Mass290.97
IUPAC Name3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
SMILESCc1c(Cl)cc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C10H11BrClNO2/c1-5-7(9(13)4-10(14)15)2-6(11)3-8(5)12/h2-3,9H,4,13H2,1H3,(H,14,15)
InChIKeyQVXOKOUANREEDR-UHFFFAOYSA-N
XLogP2.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
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(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
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(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
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3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
(3R)-3-amino-3-(6-bromo-2-chloro-3-pyridinyl)propanoic acid
CID 130627537

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid (CID 117472465) is 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid is Cc1c(Cl)cc(Br)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid?
The InChIKey is QVXOKOUANREEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO2/c1-5-7(9(13)4-10(14)15)2-6(11)3-8(5)12/h2-3,9H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid?
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid has a molecular weight of 292.56 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 117472465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).