3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid

C31H40N2O9S — CID 90269323

IUPAC3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CCC(=O)O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O9S/c1-31(2,3)42-30(36)33(4)29-32-25-27(40-18-20-9-13-22(38-6)14-10-20)26(23(15-16-24(34)35)41-28(25)43-29)39-17-19-7-11-21(37-5)12-8-19/h7-14,23,25-28H,15-18H2,1-6H3,(H,34,35)/t23-,25-,26-,27-,28-/m1/s1
InChIKeyBILJTHHPHWNKEG-XBECTBFPSA-N
MW616.73 g/mol
LogP5.10
Rot. Bonds11

About 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid

3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid (PubChem CID 90269323) has the molecular formula C31H40N2O9S and a molecular weight of 616.73 g/mol. Its IUPAC name is 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
PubChem CID90269323
Molecular FormulaC31H40N2O9S
Molecular Weight616.73 g/mol
Exact Mass616.25
IUPAC Name3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CCC(=O)O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O9S/c1-31(2,3)42-30(36)33(4)29-32-25-27(40-18-20-9-13-22(38-6)14-10-20)26(23(15-16-24(34)35)41-28(25)43-29)39-17-19-7-11-21(37-5)12-8-19/h7-14,23,25-28H,15-18H2,1-6H3,(H,34,35)/t23-,25-,26-,27-,28-/m1/s1
InChIKeyBILJTHHPHWNKEG-XBECTBFPSA-N
XLogP5.10
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid 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-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 69280762
ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
CID 69280785
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
CID 69280755
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(2-hydroxyethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-phenylmethoxyethyl)carbamate
CID 69085612
ethyl 3-[(3aR,5R,6R,7S,7aR)-7-[(4-methoxyphenyl)methoxy]-6-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoate;ethyl (E)-3-[(3aR,5R,6R,7S,7aR)-7-[(4-methoxyphenyl)methoxy]-6-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
CID 159189042
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
tert-butyl N-[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123454586
1-[(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69082386
1-[(3aR,5S,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69085806
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 134401913
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid (CID 90269323) is 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid is COc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CCC(=O)O)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid?
The InChIKey is BILJTHHPHWNKEG-XBECTBFPSA-N. The full InChI is InChI=1S/C31H40N2O9S/c1-31(2,3)42-30(36)33(4)29-32-25-27(40-18-20-9-13-22(38-6)14-10-20)26(23(15-16-24(34)35)41-28(25)43-29)39-17-19-7-11-21(37-5)12-8-19/h7-14,23,25-28H,15-18H2,1-6H3,(H,34,35)/t23-,25-,26-,27-,28-/m1/s1.
What are the key properties of 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid?
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid has a molecular weight of 616.73 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid is sourced from PubChem (CID 90269323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).