2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid

C11H14BrNO2 — CID 81381272

IUPAC2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
SMILESCC(N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7(13-8(2)11(14)15)9-4-3-5-10(12)6-9/h3-8,13H,1-2H3,(H,14,15)/t7-,8?/m0/s1
InChIKeySWNAUKWIABDPQI-JAMMHHFISA-N
MW272.14 g/mol
LogP2.57
Rot. Bonds4

About 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid

2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid (PubChem CID 81381272) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
PubChem CID81381272
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
SMILESCC(N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7(13-8(2)11(14)15)9-4-3-5-10(12)6-9/h3-8,13H,1-2H3,(H,14,15)/t7-,8?/m0/s1
InChIKeySWNAUKWIABDPQI-JAMMHHFISA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81382467
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627
tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
CID 81375746
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
(2S)-2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-phenylacetamide
CID 35643780
2-[1-(3-bromophenyl)ethylamino]-2-phenylacetamide
CID 56811839
2-[1-(3-bromophenyl)ethylamino]-N-butan-2-ylpropanamide
CID 60744879
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-butan-2-ylpropanamide
CID 81382107
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid (CID 81381272) is 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid is CC(N[C@@H](C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid?
The InChIKey is SWNAUKWIABDPQI-JAMMHHFISA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7(13-8(2)11(14)15)9-4-3-5-10(12)6-9/h3-8,13H,1-2H3,(H,14,15)/t7-,8?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid?
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81381272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).