ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate

C14H22N2O6S — CID 171898336

IUPACethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N2O6S/c1-5-21-10(18)6-8(17)11(19)9-7-15-12(23-9)16-13(20)22-14(2,3)4/h7-8,11,17,19H,5-6H2,1-4H3,(H,15,16,20)
InChIKeyMDUBOCFFFHIMNS-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.84
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate

ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate (PubChem CID 171898336) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
PubChem CID171898336
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Nameethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N2O6S/c1-5-21-10(18)6-8(17)11(19)9-7-15-12(23-9)16-13(20)22-14(2,3)4/h7-8,11,17,19H,5-6H2,1-4H3,(H,15,16,20)
InChIKeyMDUBOCFFFHIMNS-UHFFFAOYSA-N
XLogP1.84
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
CID 171860936
tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
CID 171875046
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
ethyl 2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]acetate
CID 43384951

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate (CID 171898336) is ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate is CCOC(=O)CC(O)C(O)c1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate?
The InChIKey is MDUBOCFFFHIMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-5-21-10(18)6-8(17)11(19)9-7-15-12(23-9)16-13(20)22-14(2,3)4/h7-8,11,17,19H,5-6H2,1-4H3,(H,15,16,20).
What are the key properties of ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate?
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate has a molecular weight of 346.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 171898336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).