4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid

C12H14N2O4 — CID 115123039

IUPAC4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O4/c15-9(4-12(16)17)6-13-5-8-1-2-10-11(3-8)18-7-14-10/h1-3,7,9,13,15H,4-6H2,(H,16,17)
InChIKeyMZJNVZWYODMHKC-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.75
Rot. Bonds6

About 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid

4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid (PubChem CID 115123039) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
PubChem CID115123039
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O4/c15-9(4-12(16)17)6-13-5-8-1-2-10-11(3-8)18-7-14-10/h1-3,7,9,13,15H,4-6H2,(H,16,17)
InChIKeyMZJNVZWYODMHKC-UHFFFAOYSA-N
XLogP0.75
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-((6-Methyl-benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 454404
ethyl N-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-beta-alaninate
CID 23723275
1,3-Benzoxazole-7-carboxylic acid
CID 18355310
1,3-Benzoxazole-6-carboxylic acid
CID 22245938
2-[[4-(1,3-Benzoxazol-4-yl)-2,6-difluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 172194093
6-Methylbenzoxazole
CID 2724969
Methyl 4-methyl-2-[(2-methyl-1,3-benzoxazole-6-carbonyl)amino]pentanoate
CID 57527748
N-heptan-4-yl-1,3-benzoxazole-6-carboxamide
CID 57527988
methyl (2R)-4-methyl-2-[(2-methyl-1,3-benzoxazole-6-carbonyl)amino]pentanoate
CID 68951178
(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 149210943
6-(Aminomethyl)-2-methylbenzoxazole
CID 82357421
1-(2-Methyl-1,3-benzoxazol-6-yl)ethan-1-amine
CID 82410872

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid (CID 115123039) is 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid is O=C(O)CC(O)CNCc1ccc2ncoc2c1.
What is the InChIKey of 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid?
The InChIKey is MZJNVZWYODMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-9(4-12(16)17)6-13-5-8-1-2-10-11(3-8)18-7-14-10/h1-3,7,9,13,15H,4-6H2,(H,16,17).
What are the key properties of 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid?
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 115123039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).