3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid

C12H16BrNO2 — CID 81383114

IUPAC3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN[C@H](C)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1
InChIKeyJPRZELRNOWNKAK-YGPZHTELSA-N
MW286.17 g/mol
LogP2.82
Rot. Bonds5

About 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid

3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 81383114) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
PubChem CID81383114
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN[C@H](C)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1
InChIKeyJPRZELRNOWNKAK-YGPZHTELSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81397433
N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492
N-[1-(2-bromophenyl)ethyl]-2-ethylbutan-1-amine
CID 43223398
3-[1-(2-bromophenyl)ethylamino]-1,1-difluoropropan-2-ol
CID 103787908
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195760
2-[1-(2-bromophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214650
2-[1-(2-bromophenyl)ethylamino]-1-cyclopropylethanol
CID 63294580
1-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81383910
N-benzyl-2-[[(1S)-1-(2-bromophenyl)ethyl]amino]acetamide
CID 81378591
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81383684

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid (CID 81383114) is 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid is CC(CN[C@H](C)c1ccccc1Br)C(=O)O.
What is the InChIKey of 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is JPRZELRNOWNKAK-YGPZHTELSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(12(15)16)7-14-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)/t8?,9-/m1/s1.
What are the key properties of 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid?
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 81383114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).