methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H27NO6 — CID 118204328

IUPACmethyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(OC)(OC)C(=O)OC
InChIInChI=1S/C14H27NO6/c1-8-9-10(15-12(17)21-13(2,3)4)14(19-6,20-7)11(16)18-5/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1
InChIKeyGUNYIRBHFRGLMQ-JTQLQIEISA-N
MW305.37 g/mol
LogP1.84
Rot. Bonds7

About methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 118204328) has the molecular formula C14H27NO6 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID118204328
Molecular FormulaC14H27NO6
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Namemethyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(OC)(OC)C(=O)OC
InChIInChI=1S/C14H27NO6/c1-8-9-10(15-12(17)21-13(2,3)4)14(19-6,20-7)11(16)18-5/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1
InChIKeyGUNYIRBHFRGLMQ-JTQLQIEISA-N
XLogP1.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylsulfonyloxypropanedioate
CID 142787517
methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 88987018
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
methyl 3-(hydroxyamino)-2,2-dimethylhexanoate
CID 102082045

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 118204328) is methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCC[C@H](NC(=O)OC(C)(C)C)C(OC)(OC)C(=O)OC.
What is the InChIKey of methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GUNYIRBHFRGLMQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27NO6/c1-8-9-10(15-12(17)21-13(2,3)4)14(19-6,20-7)11(16)18-5/h10H,8-9H2,1-7H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 305.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 118204328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).