methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C20H36N2O6 — CID 70183826

IUPACmethyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCC(CC)CC1C(NC(=O)OC(C)(C)C)CC(NC(C)=O)(C(=O)OC)C1O
InChIInChI=1S/C20H36N2O6/c1-8-13(9-2)10-14-15(21-18(26)28-19(4,5)6)11-20(16(14)24,17(25)27-7)22-12(3)23/h13-16,24H,8-11H2,1-7H3,(H,21,26)(H,22,23)
InChIKeyFVRRNAKYBVQPQE-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.13
Rot. Bonds7

About methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 70183826) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID70183826
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Namemethyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCC(CC)CC1C(NC(=O)OC(C)(C)C)CC(NC(C)=O)(C(=O)OC)C1O
InChIInChI=1S/C20H36N2O6/c1-8-13(9-2)10-14-15(21-18(26)28-19(4,5)6)11-20(16(14)24,17(25)27-7)22-12(3)23/h13-16,24H,8-11H2,1-7H3,(H,21,26)(H,22,23)
InChIKeyFVRRNAKYBVQPQE-UHFFFAOYSA-N
XLogP2.13
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
CID 90327017
methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 20586301
methyl (1S,2S,3S,4R)-2-hydroxy-3-[(2S)-3-methylpentan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 118907301
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
3-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclobutane-1-carboxylic acid
CID 141435173
tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 68785848
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 70183826) is methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCC(CC)CC1C(NC(=O)OC(C)(C)C)CC(NC(C)=O)(C(=O)OC)C1O.
What is the InChIKey of methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is FVRRNAKYBVQPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-8-13(9-2)10-14-15(21-18(26)28-19(4,5)6)11-20(16(14)24,17(25)27-7)22-12(3)23/h13-16,24H,8-11H2,1-7H3,(H,21,26)(H,22,23).
What are the key properties of methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetamido-3-(2-ethylbutyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 70183826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).