methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate

C30H38N2O8S — CID 11767086

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O8S/c1-30(2,3)40-29(36)32-24(27(34)37-4)19-41-18-22-16-25(39-26(22)33)23(15-20-11-7-5-8-12-20)31-28(35)38-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3,(H,31,35)(H,32,36)/t22-,23-,24-,25-/m0/s1
InChIKeyVRAHOZCASUTOAU-QORCZRPOSA-N
MW586.71 g/mol
LogP4.26
Rot. Bonds12

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate (PubChem CID 11767086) has the molecular formula C30H38N2O8S and a molecular weight of 586.71 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
PubChem CID11767086
Molecular FormulaC30H38N2O8S
Molecular Weight586.71 g/mol
Exact Mass586.23
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O8S/c1-30(2,3)40-29(36)32-24(27(34)37-4)19-41-18-22-16-25(39-26(22)33)23(15-20-11-7-5-8-12-20)31-28(35)38-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3,(H,31,35)(H,32,36)/t22-,23-,24-,25-/m0/s1
InChIKeyVRAHOZCASUTOAU-QORCZRPOSA-N
XLogP4.26
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11111643
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate
CID 11729630
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86598802
tert-butyl N-[(1S)-1-[(2R)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86599576
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate (CID 11767086) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate is COC(=O)[C@H](CSC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate?
The InChIKey is VRAHOZCASUTOAU-QORCZRPOSA-N. The full InChI is InChI=1S/C30H38N2O8S/c1-30(2,3)40-29(36)32-24(27(34)37-4)19-41-18-22-16-25(39-26(22)33)23(15-20-11-7-5-8-12-20)31-28(35)38-17-21-13-9-6-10-14-21/h5-14,22-25H,15-19H2,1-4H3,(H,31,35)(H,32,36)/t22-,23-,24-,25-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate has a molecular weight of 586.71 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 11767086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).