ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate

C24H34N2O8 — CID 58667063

IUPACethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H34N2O8/c1-6-31-20(27)18-16(14-33-22(29)25-13-15-11-9-8-10-12-15)17(18)19(21(28)32-7-2)26-23(30)34-24(3,4)5/h8-12,16-19H,6-7,13-14H2,1-5H3,(H,25,29)(H,26,30)/t16-,17+,18+,19+/m0/s1
InChIKeyZOHGJSAXIUYPAF-WJFTUGDTSA-N
MW478.54 g/mol
LogP2.79
Rot. Bonds10

About ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate

ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 58667063) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID58667063
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Nameethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H34N2O8/c1-6-31-20(27)18-16(14-33-22(29)25-13-15-11-9-8-10-12-15)17(18)19(21(28)32-7-2)26-23(30)34-24(3,4)5/h8-12,16-19H,6-7,13-14H2,1-5H3,(H,25,29)(H,26,30)/t16-,17+,18+,19+/m0/s1
InChIKeyZOHGJSAXIUYPAF-WJFTUGDTSA-N
XLogP2.79
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 57245527
2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70169726
(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
benzene;ethyl N-benzylcarbamate
CID 67715166
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 138963679
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate (CID 58667063) is ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](COC(=O)NCc2ccccc2)[C@H]1[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is ZOHGJSAXIUYPAF-WJFTUGDTSA-N. The full InChI is InChI=1S/C24H34N2O8/c1-6-31-20(27)18-16(14-33-22(29)25-13-15-11-9-8-10-12-15)17(18)19(21(28)32-7-2)26-23(30)34-24(3,4)5/h8-12,16-19H,6-7,13-14H2,1-5H3,(H,25,29)(H,26,30)/t16-,17+,18+,19+/m0/s1.
What are the key properties of ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate?
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58667063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).