methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate

C18H32N2O4 — CID 10688531

IUPACmethyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)/N=C1\CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-12(2)11-15(16(21)23-6)19-13-9-7-8-10-14(13)20-17(22)24-18(3,4)5/h12,14-15H,7-11H2,1-6H3,(H,20,22)/b19-13+/t14-,15+/m0/s1
InChIKeyYRFLIPCQOKJAKU-MTNDFZQFSA-N
MW340.46 g/mol
LogP3.48
Rot. Bonds5

About methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate

methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate (PubChem CID 10688531) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate
PubChem CID10688531
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Namemethyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)/N=C1\CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4/c1-12(2)11-15(16(21)23-6)19-13-9-7-8-10-14(13)20-17(22)24-18(3,4)5/h12,14-15H,7-11H2,1-6H3,(H,20,22)/b19-13+/t14-,15+/m0/s1
InChIKeyYRFLIPCQOKJAKU-MTNDFZQFSA-N
XLogP3.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]propanoate
CID 140659008
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl N-[(1S)-2-iminocyclohexyl]carbamate
CID 118130143
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
CID 91546648
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate (CID 10688531) is methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate is COC(=O)[C@@H](CC(C)C)/N=C1\CCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate?
The InChIKey is YRFLIPCQOKJAKU-MTNDFZQFSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-12(2)11-15(16(21)23-6)19-13-9-7-8-10-14(13)20-17(22)24-18(3,4)5/h12,14-15H,7-11H2,1-6H3,(H,20,22)/b19-13+/t14-,15+/m0/s1.
What are the key properties of methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate?
methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate has a molecular weight of 340.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexylidene]amino]pentanoate is sourced from PubChem (CID 10688531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).