4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid

C13H15BrN2O3 — CID 122059015

IUPAC4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1noc2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O3/c1-13(2,6-5-11(17)18)15-12-9-7-8(14)3-4-10(9)19-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNTPULTDGYXUBSA-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.65
Rot. Bonds5

About 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid

4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid (PubChem CID 122059015) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid
PubChem CID122059015
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1noc2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O3/c1-13(2,6-5-11(17)18)15-12-9-7-8(14)3-4-10(9)19-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNTPULTDGYXUBSA-UHFFFAOYSA-N
XLogP3.65
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid (CID 122059015) is 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1noc2ccc(Br)cc12.
What is the InChIKey of 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid?
The InChIKey is NTPULTDGYXUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(2,6-5-11(17)18)15-12-9-7-8(14)3-4-10(9)19-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid?
4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).