methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C14H28N2O4 — CID 23566999

IUPACmethyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCNCCCCC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-14(2,3)20-13(18)16-11(10-12(17)19-5)8-6-7-9-15-4/h11,15H,6-10H2,1-5H3,(H,16,18)
InChIKeyXVGJQYQSZKPXFQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.83
Rot. Bonds8

About methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 23566999) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID23566999
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCNCCCCC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-14(2,3)20-13(18)16-11(10-12(17)19-5)8-6-7-9-15-4/h11,15H,6-10H2,1-5H3,(H,16,18)
InChIKeyXVGJQYQSZKPXFQ-UHFFFAOYSA-N
XLogP1.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
tert-butyl N-[(2S)-1-methoxy-6-(methylamino)hexan-2-yl]carbamate
CID 152912465
tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
CID 145027232
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381

Frequently Asked Questions

What is the IUPAC name of methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 23566999) is methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CNCCCCC(CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is XVGJQYQSZKPXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-14(2,3)20-13(18)16-11(10-12(17)19-5)8-6-7-9-15-4/h11,15H,6-10H2,1-5H3,(H,16,18).
What are the key properties of methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 288.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 23566999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).