3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid

C15H16N2O4 — CID 61006661

IUPAC3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-2-17(10-9-15(19)20)14(18)8-7-13-16-11-5-3-4-6-12(11)21-13/h3-8H,2,9-10H2,1H3,(H,19,20)/b8-7+
InChIKeyJJGBGPCFASBOFI-BQYQJAHWSA-N
MW288.30 g/mol
LogP2.16
Rot. Bonds6

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

3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid (PubChem CID 61006661) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
PubChem CID61006661
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C15H16N2O4/c1-2-17(10-9-15(19)20)14(18)8-7-13-16-11-5-3-4-6-12(11)21-13/h3-8H,2,9-10H2,1H3,(H,19,20)/b8-7+
InChIKeyJJGBGPCFASBOFI-BQYQJAHWSA-N
XLogP2.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 35362287
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692284
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
CID 119190939

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid (CID 61006661) is 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid?
The InChIKey is JJGBGPCFASBOFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-17(10-9-15(19)20)14(18)8-7-13-16-11-5-3-4-6-12(11)21-13/h3-8H,2,9-10H2,1H3,(H,19,20)/b8-7+.
What are the key properties of 3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid?
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 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]-ethylamino]propanoic acid is sourced from PubChem (CID 61006661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).