methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate

C15H29NO4 — CID 156850157

IUPACmethyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
SMILESCCCCCN(CC(C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-7-8-9-10-16(11-12(2)13(17)19-6)14(18)20-15(3,4)5/h12H,7-11H2,1-6H3
InChIKeyWKMCLTRSWSYZPZ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.22
Rot. Bonds7

About methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate

methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate (PubChem CID 156850157) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
PubChem CID156850157
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namemethyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
SMILESCCCCCN(CC(C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-7-8-9-10-16(11-12(2)13(17)19-6)14(18)20-15(3,4)5/h12H,7-11H2,1-6H3
InChIKeyWKMCLTRSWSYZPZ-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 89026168
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
CID 170277244
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
methyl 2-methyl-3-[methyl(octyl)amino]propanoate
CID 62011879
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
CID 87126597
tert-butyl N-(2-aminopropyl)-N-(4-hydroxypentyl)carbamate
CID 87126598
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate?
The IUPAC name of methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate (CID 156850157) is methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate is CCCCCN(CC(C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate?
The InChIKey is WKMCLTRSWSYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-7-8-9-10-16(11-12(2)13(17)19-6)14(18)20-15(3,4)5/h12H,7-11H2,1-6H3.
What are the key properties of methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate?
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate has a molecular weight of 287.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate is sourced from PubChem (CID 156850157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).