methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate

C13H21NO6 — CID 126725079

IUPACmethyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate
SMILESC#CC(O)(C(=O)OC)C(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-7-13(18,10(16)19-6)9(15)8-14(5)11(17)20-12(2,3)4/h1,9,15,18H,8H2,2-6H3
InChIKeyRPIIQUSHOVPZIC-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.25
Rot. Bonds4

About methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate

methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate (PubChem CID 126725079) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate
PubChem CID126725079
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namemethyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate
SMILESC#CC(O)(C(=O)OC)C(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-7-13(18,10(16)19-6)9(15)8-14(5)11(17)20-12(2,3)4/h1,9,15,18H,8H2,2-6H3
InChIKeyRPIIQUSHOVPZIC-UHFFFAOYSA-N
XLogP-0.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate with MolForge

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Related Compounds

tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246753
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825
tert-butyl N-(2-methoxy-3-oxopropyl)-N-methylcarbamate
CID 89082388
tert-butyl N-(2-amino-3-methoxypropyl)-N-methylcarbamate
CID 63753489
tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate?
The IUPAC name of methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate (CID 126725079) is methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate?
The canonical SMILES for methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate is C#CC(O)(C(=O)OC)C(O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate?
The InChIKey is RPIIQUSHOVPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-7-13(18,10(16)19-6)9(15)8-14(5)11(17)20-12(2,3)4/h1,9,15,18H,8H2,2-6H3.
What are the key properties of methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate?
methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate has a molecular weight of 287.31 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]but-3-ynoate is sourced from PubChem (CID 126725079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).