methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H31NO9 — CID 11069999

IUPACmethyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO9/c1-19(2,3)30-18(24)21-11(17(23)25-6)7-10-8-12-14(27-16(10)22)15-13(9-26-12)28-20(4,5)29-15/h10-15H,7-9H2,1-6H3,(H,21,24)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyPUAWSTAOJZUKDO-ZAQNNHEOSA-N
MW429.47 g/mol
LogP1.29
Rot. Bonds4

About methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11069999) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11069999
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Namemethyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO9/c1-19(2,3)30-18(24)21-11(17(23)25-6)7-10-8-12-14(27-16(10)22)15-13(9-26-12)28-20(4,5)29-15/h10-15H,7-9H2,1-6H3,(H,21,24)/t10-,11+,12-,13-,14+,15-/m1/s1
InChIKeyPUAWSTAOJZUKDO-ZAQNNHEOSA-N
XLogP1.29
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

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
(1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
CID 10895562
methyl (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11102562
dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11102591
dimethyl (2R,4S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11102592
methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11577514
methyl (2R,3aR,6S,7aR)-6-acetyloxy-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11619204
methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-oxo-3,5,8,12-tetraoxa-4lambda4-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11626848
methyl (2R,3aR,7aR)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11646741
methyl (1S,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11691158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11069999) is methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](C[C@@H]1C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2OC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PUAWSTAOJZUKDO-ZAQNNHEOSA-N. The full InChI is InChI=1S/C20H31NO9/c1-19(2,3)30-18(24)21-11(17(23)25-6)7-10-8-12-14(27-16(10)22)15-13(9-26-12)28-20(4,5)29-15/h10-15H,7-9H2,1-6H3,(H,21,24)/t10-,11+,12-,13-,14+,15-/m1/s1.
What are the key properties of methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 429.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S,2R,6R,9R,11R)-4,4-dimethyl-12-oxo-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11069999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).