(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid

C13H17Br2NO2 — CID 120511710

IUPAC(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(Br)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17Br2NO2/c1-2-3-4-12(13(17)18)16-8-9-5-6-10(14)11(15)7-9/h5-7,12,16H,2-4,8H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyPTPRRNGXAYLXEM-LBPRGKRZSA-N
MW379.09 g/mol
LogP3.94
Rot. Bonds7

About (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid

(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid (PubChem CID 120511710) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
PubChem CID120511710
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(Br)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17Br2NO2/c1-2-3-4-12(13(17)18)16-8-9-5-6-10(14)11(15)7-9/h5-7,12,16H,2-4,8H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyPTPRRNGXAYLXEM-LBPRGKRZSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
CID 120511687
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
CID 122039632
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid (CID 120511710) is (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(Br)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid?
The InChIKey is PTPRRNGXAYLXEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-2-3-4-12(13(17)18)16-8-9-5-6-10(14)11(15)7-9/h5-7,12,16H,2-4,8H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid?
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid has a molecular weight of 379.09 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid is sourced from PubChem (CID 120511710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).