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

C15H16N2O4 — CID 77058394

IUPAC3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-15(2,9-14(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJDPLSFTUAWSNBZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.21
Rot. Bonds5

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

3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 77058394) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID77058394
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-15(2,9-14(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJDPLSFTUAWSNBZ-UHFFFAOYSA-N
XLogP2.21
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.21
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-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
CID 102559935
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 87031990
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
CID 72690787
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid (CID 77058394) is 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is JDPLSFTUAWSNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2,9-14(19)20)17-12(18)7-8-13-16-10-5-3-4-6-11(10)21-13/h3-8H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid?
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.21, 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]-3-methylbutanoic acid is sourced from PubChem (CID 77058394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).