4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid

C15H16N2O4 — CID 77020455

IUPAC4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-10(6-9-15(19)20)16-13(18)7-8-14-17-11-4-2-3-5-12(11)21-14/h2-5,7-8,10H,6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyCQNXGMSCJQIPNT-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.21
Rot. Bonds6

About 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid

4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 77020455) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
PubChem CID77020455
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-10(6-9-15(19)20)16-13(18)7-8-14-17-11-4-2-3-5-12(11)21-14/h2-5,7-8,10H,6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyCQNXGMSCJQIPNT-UHFFFAOYSA-N
XLogP2.21
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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
(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-(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-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
CID 102559935
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
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
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid (CID 77020455) is 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid?
The InChIKey is CQNXGMSCJQIPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(6-9-15(19)20)16-13(18)7-8-14-17-11-4-2-3-5-12(11)21-14/h2-5,7-8,10H,6,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid?
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 77020455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).