methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate

C19H30N2O8 — CID 67560890

IUPACmethyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(OC(C)=O)C[C@@H]2O
InChIInChI=1S/C19H30N2O8/c1-9(20-17(26)29-18(3,4)5)16(25)21-19(28-10(2)22)8-12(23)14-11(15(14)19)7-13(24)27-6/h9,11-12,14-15,23H,7-8H2,1-6H3,(H,20,26)(H,21,25)/t9-,11-,12-,14+,15+,19+/m0/s1
InChIKeyKIWLGAZQTNSFKN-OQEFJEACSA-N
MW414.46 g/mol
LogP0.47
Rot. Bonds6

About methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate

methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate (PubChem CID 67560890) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate
PubChem CID67560890
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Namemethyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(OC(C)=O)C[C@@H]2O
InChIInChI=1S/C19H30N2O8/c1-9(20-17(26)29-18(3,4)5)16(25)21-19(28-10(2)22)8-12(23)14-11(15(14)19)7-13(24)27-6/h9,11-12,14-15,23H,7-8H2,1-6H3,(H,20,26)(H,21,25)/t9-,11-,12-,14+,15+,19+/m0/s1
InChIKeyKIWLGAZQTNSFKN-OQEFJEACSA-N
XLogP0.47
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate with MolForge

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Related Compounds

ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
CID 71122155
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
CID 86674523
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225
ethyl (1R,2S,4S,5S,6R)-4-hydroxy-6-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
CID 58403731
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 69258597
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate (CID 67560890) is methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate is COC(=O)C[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(OC(C)=O)C[C@@H]2O.
What is the InChIKey of methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate?
The InChIKey is KIWLGAZQTNSFKN-OQEFJEACSA-N. The full InChI is InChI=1S/C19H30N2O8/c1-9(20-17(26)29-18(3,4)5)16(25)21-19(28-10(2)22)8-12(23)14-11(15(14)19)7-13(24)27-6/h9,11-12,14-15,23H,7-8H2,1-6H3,(H,20,26)(H,21,25)/t9-,11-,12-,14+,15+,19+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate?
methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate has a molecular weight of 414.46 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate is sourced from PubChem (CID 67560890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).