chempirical

5-(3-Methyl-2-buten-1-yl) 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioate

C21H22N2O6SCAS 115065-79-7430.48 g/mol

Open in Covalent MOL file
OOOOHSNHOON
AlkeneCarboxylic acidEster

Properties

Molecular formula
C21H22N2O6S
Molar mass
430.48 g/mol
Exact mass
430.1199 Da
logP
4.27Crippen estimate
Polar surface area
118.3 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
9

Identifiers

CAS number
115065-79-7
SMILES
CC(C)=CCOC(=O)CC=C(C(=O)O)c1csc(N=C(O)OCc2ccccc2)n1
InChIKey
QSJNRPJXKFDFPH-UHFFFAOYSA-N
InChI
InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)

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Names and synonyms

2 names
  • 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl) ester
  • 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-butenyl) ester

Work with 5-(3-Methyl-2-buten-1-yl) 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(Αz)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-α-propylidene-4-thiazoleacetic acid86978-24-749 % similar N-Benzyloxycarbonylglycine methyl ester1212-53-937 % similar Carbobenzoxyglycine N-hydroxysuccinimide ester2899-60-735 % similar Benzyloxycarbonyl-L-valine1149-26-434 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-434 % similar 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-834 % similar 4-(Phenylmethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate3479-47-834 % similar 5-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-glutamate3886-08-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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