(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride

C10H13BrClNO2 — CID 162344228

IUPAC(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
SMILESCc1cc([C@H](N)CC(=O)O)ccc1Br.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-6-4-7(2-3-8(6)11)9(12)5-10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m1./s1
InChIKeyUPGRJOXQZYMVNO-SBSPUUFOSA-N
MW294.58 g/mol
LogP2.65
Rot. Bonds3

About (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride

(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride (PubChem CID 162344228) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
PubChem CID162344228
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
SMILESCc1cc([C@H](N)CC(=O)O)ccc1Br.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-6-4-7(2-3-8(6)11)9(12)5-10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m1./s1
InChIKeyUPGRJOXQZYMVNO-SBSPUUFOSA-N
XLogP2.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
CID 66479290
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride (CID 162344228) is (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride is Cc1cc([C@H](N)CC(=O)O)ccc1Br.Cl.
What is the InChIKey of (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride?
The InChIKey is UPGRJOXQZYMVNO-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12BrNO2.ClH/c1-6-4-7(2-3-8(6)11)9(12)5-10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride?
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride has a molecular weight of 294.58 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 162344228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).