(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid

C13H18BrNO2 — CID 69229098

IUPAC(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)NCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyVHZUJXFKKHUNJE-LBPRGKRZSA-N
MW300.20 g/mol
LogP3.04
Rot. Bonds6

About (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid

(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 69229098) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
PubChem CID69229098
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)[C@H](CC(=O)O)NCc1ccccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyVHZUJXFKKHUNJE-LBPRGKRZSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 3280554
2-N-[(2-bromophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345179
(3S)-3-[(2-bromophenyl)methylamino]-5-methoxy-5-oxopentanoic acid
CID 46896557
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172
1-bromo-N-[(2-bromophenyl)methyl]propan-2-amine
CID 107859698

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid (CID 69229098) is (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid is CC(C)[C@H](CC(=O)O)NCc1ccccc1Br.
What is the InChIKey of (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is VHZUJXFKKHUNJE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)12(7-13(16)17)15-8-10-5-3-4-6-11(10)14/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid?
(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 69229098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).