3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid

C14H14N2O4 — CID 76953448

IUPAC3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C=Cc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-9(14(18)19)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,9H,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyKWYAMDKOQXCESC-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.68
Rot. Bonds5

About 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid

3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid (PubChem CID 76953448) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
PubChem CID76953448
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C=Cc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-9(14(18)19)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,9H,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyKWYAMDKOQXCESC-UHFFFAOYSA-N
XLogP1.68
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-methyl-3-morpholin-4-ylpropyl]prop-2-enamide
CID 95981089
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid (CID 76953448) is 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid is CC(CNC(=O)C=Cc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid?
The InChIKey is KWYAMDKOQXCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(14(18)19)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)20-13/h2-7,9H,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid?
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76953448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).