3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid

C11H12N2O4 — CID 66853727

IUPAC3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
SMILESNC(CC(=O)O)C(O)c1nc2ccccc2o1
InChIInChI=1S/C11H12N2O4/c12-6(5-9(14)15)10(16)11-13-7-3-1-2-4-8(7)17-11/h1-4,6,10,16H,5,12H2,(H,14,15)
InChIKeyLJXISEGJEDQHQW-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.66
Rot. Bonds4

About 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid

3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid (PubChem CID 66853727) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
PubChem CID66853727
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
SMILESNC(CC(=O)O)C(O)c1nc2ccccc2o1
InChIInChI=1S/C11H12N2O4/c12-6(5-9(14)15)10(16)11-13-7-3-1-2-4-8(7)17-11/h1-4,6,10,16H,5,12H2,(H,14,15)
InChIKeyLJXISEGJEDQHQW-UHFFFAOYSA-N
XLogP0.66
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)-2-cyclopropylethanol
CID 58458983
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
3-(1,3-benzoxazol-2-yl)-3-hydroxypropanimidamide
CID 174229965
3-amino-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-(1-methylcyclopentyl)propanamide
CID 91380335
3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
CID 57257595
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
3-amino-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)propanoic acid
CID 116990309
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid?
The IUPAC name of 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid (CID 66853727) is 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid is NC(CC(=O)O)C(O)c1nc2ccccc2o1.
What is the InChIKey of 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid?
The InChIKey is LJXISEGJEDQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-6(5-9(14)15)10(16)11-13-7-3-1-2-4-8(7)17-11/h1-4,6,10,16H,5,12H2,(H,14,15).
What are the key properties of 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid?
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 66853727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).