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

C13H18BrNO2 — CID 120510398

IUPAC(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-6-4-5-7-11(10)14/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyZZNNCPWJZHWPRO-CABZTGNLSA-N
MW300.20 g/mol
LogP3.04
Rot. Bonds6

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

(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid (PubChem CID 120510398) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
PubChem CID120510398
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-6-4-5-7-11(10)14/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyZZNNCPWJZHWPRO-CABZTGNLSA-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

(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
2-[(5-bromofuran-2-yl)methylamino]-3-methylpentanoic acid
CID 82344547
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid (CID 120510398) is (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1ccccc1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid?
The InChIKey is ZZNNCPWJZHWPRO-CABZTGNLSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-6-4-5-7-11(10)14/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-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 (2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120510398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).