methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

C19H32N2O9 — CID 11396337

IUPACmethyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCN[C@H]1[C@H]2O[C@@](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)(C(=O)OC)C[C@H]2OC[C@H]1O
InChIInChI=1S/C19H32N2O9/c1-18(2,3)30-17(25)21-10(15(23)26-5)7-19(16(24)27-6)8-12-14(29-19)13(20-4)11(22)9-28-12/h10-14,20,22H,7-9H2,1-6H3,(H,21,25)/t10-,11+,12+,13+,14-,19+/m0/s1
InChIKeyLUFWFYBJGKZVLH-ISJXSDKZSA-N
MW432.47 g/mol
LogP-0.51
Rot. Bonds6

About methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 11396337) has the molecular formula C19H32N2O9 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
PubChem CID11396337
Molecular FormulaC19H32N2O9
Molecular Weight432.47 g/mol
Exact Mass432.21
IUPAC Namemethyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESCN[C@H]1[C@H]2O[C@@](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)(C(=O)OC)C[C@H]2OC[C@H]1O
InChIInChI=1S/C19H32N2O9/c1-18(2,3)30-17(25)21-10(15(23)26-5)7-19(16(24)27-6)8-12-14(29-19)13(20-4)11(22)9-28-12/h10-14,20,22H,7-9H2,1-6H3,(H,21,25)/t10-,11+,12+,13+,14-,19+/m0/s1
InChIKeyLUFWFYBJGKZVLH-ISJXSDKZSA-N
XLogP-0.51
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate with MolForge

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

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Related Compounds

Dysiherbaine
CID 9839436
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 15450383
2,3:5,9-Dianhydro-4-deoxy-3-C-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methoxy-3-oxopropyl]-7,8-O-(1-methylethylidene)-D-erythro-D-galacto-nonitol
CID 11597817
[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
CID 11689880
methyl (2S)-3-[(1S,2R,6R,9R,11R)-11-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11691161
tert-butyl (2S)-3-[(2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54762769
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134944634
methyl (2R,3aR,6S,7S,7aS)-6-(2,2-dimethylpropanoyloxy)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(trifluoromethylsulfonyloxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11614333
(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
CID 24767601
4-Hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-2-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 57553450
4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-2-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 57582905
2-Ethyl-4-hydroxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 58092336

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 11396337) is methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is CN[C@H]1[C@H]2O[C@@](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)(C(=O)OC)C[C@H]2OC[C@H]1O.
What is the InChIKey of methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The InChIKey is LUFWFYBJGKZVLH-ISJXSDKZSA-N. The full InChI is InChI=1S/C19H32N2O9/c1-18(2,3)30-17(25)21-10(15(23)26-5)7-19(16(24)27-6)8-12-14(29-19)13(20-4)11(22)9-28-12/h10-14,20,22H,7-9H2,1-6H3,(H,21,25)/t10-,11+,12+,13+,14-,19+/m0/s1.
What are the key properties of methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 432.47 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,6S,7R,7aR)-6-hydroxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 11396337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).