2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid

C16H23Br2NO3 — CID 66528415

IUPAC2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Br)cc(Br)c1OC(C)C)C(=O)O
InChIInChI=1S/C16H23Br2NO3/c1-9(2)5-14(16(20)21)19-8-11-6-12(17)7-13(18)15(11)22-10(3)4/h6-7,9-10,14,19H,5,8H2,1-4H3,(H,20,21)
InChIKeyQLLYJPOTEAFJCZ-UHFFFAOYSA-N
MW437.17 g/mol
LogP4.59
Rot. Bonds8

About 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid

2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 66528415) has the molecular formula C16H23Br2NO3 and a molecular weight of 437.17 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID66528415
Molecular FormulaC16H23Br2NO3
Molecular Weight437.17 g/mol
Exact Mass435.00
IUPAC Name2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Br)cc(Br)c1OC(C)C)C(=O)O
InChIInChI=1S/C16H23Br2NO3/c1-9(2)5-14(16(20)21)19-8-11-6-12(17)7-13(18)15(11)22-10(3)4/h6-7,9-10,14,19H,5,8H2,1-4H3,(H,20,21)
InChIKeyQLLYJPOTEAFJCZ-UHFFFAOYSA-N
XLogP4.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.17
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
CID 122039632
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 43231106
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid (CID 66528415) is 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1cc(Br)cc(Br)c1OC(C)C)C(=O)O.
What is the InChIKey of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is QLLYJPOTEAFJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO3/c1-9(2)5-14(16(20)21)19-8-11-6-12(17)7-13(18)15(11)22-10(3)4/h6-7,9-10,14,19H,5,8H2,1-4H3,(H,20,21).
What are the key properties of 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid?
2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 437.17 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66528415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).