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

C13H18BrNO2 — CID 83041861

IUPAC2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
SMILESCCCC(N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyIAMSDYNWVCGXOR-QHGLUPRGSA-N
MW300.20 g/mol
LogP3.35
Rot. Bonds6

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

2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid (PubChem CID 83041861) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
PubChem CID83041861
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
SMILESCCCC(N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyIAMSDYNWVCGXOR-QHGLUPRGSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 81382347
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
CID 82973499
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511
2-(benzhydrylamino)pentanoic acid
CID 65055273
2-[1-(3-bromophenyl)ethylamino]-N,N-diethylpropanamide
CID 43426627
(2S)-2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-phenylacetamide
CID 35643780
N-[(1R)-1-(3-bromophenyl)ethyl]heptan-3-amine
CID 81382746

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid?
The IUPAC name of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid (CID 83041861) is 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid is CCCC(N[C@@H](C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid?
The InChIKey is IAMSDYNWVCGXOR-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-5-12(13(16)17)15-9(2)10-6-4-7-11(14)8-10/h4,6-9,12,15H,3,5H2,1-2H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid?
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.35, 6 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]pentanoic acid is sourced from PubChem (CID 83041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).