3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid

C14H14N2O4 — CID 43360838

IUPAC3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C14H14N2O4/c1-9(8-14(18)19)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)/b7-6+
InChIKeyILCVYSPXYYNGKR-VOTSOKGWSA-N
MW274.28 g/mol
LogP1.82
Rot. Bonds5

About 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid

3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43360838) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43360838
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C14H14N2O4/c1-9(8-14(18)19)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)/b7-6+
InChIKeyILCVYSPXYYNGKR-VOTSOKGWSA-N
XLogP1.82
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 ≤ 51.82
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

4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
CID 102559935
(E)-3-(1,3-benzoxazol-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
CID 51083819
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid (CID 43360838) is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is ILCVYSPXYYNGKR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(8-14(18)19)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)/b7-6+.
What are the key properties of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43360838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).