4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid

C14H16N2O5 — CID 82348540

IUPAC4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H16N2O5/c1-2-5-15-10(7-12(17)18)13(19)8-3-4-9-11(6-8)21-14(20)16-9/h2-4,6,10,13,15,19H,1,5,7H2,(H,16,20)(H,17,18)
InChIKeyHLMZEYWKGBQUFP-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.77
Rot. Bonds7

About 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid

4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid (PubChem CID 82348540) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
PubChem CID82348540
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H16N2O5/c1-2-5-15-10(7-12(17)18)13(19)8-3-4-9-11(6-8)21-14(20)16-9/h2-4,6,10,13,15,19H,1,5,7H2,(H,16,20)(H,17,18)
InChIKeyHLMZEYWKGBQUFP-UHFFFAOYSA-N
XLogP0.77
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82349465
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349217
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
CID 116956358
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid (CID 82348540) is 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid?
The InChIKey is HLMZEYWKGBQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-5-15-10(7-12(17)18)13(19)8-3-4-9-11(6-8)21-14(20)16-9/h2-4,6,10,13,15,19H,1,5,7H2,(H,16,20)(H,17,18).
What are the key properties of 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid?
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82348540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).