methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate

C15H31N3O3 — CID 66222381

IUPACmethyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate
SMILESCCCNC(C)(CCCCCC(NC)C(N)=O)C(=O)OC
InChIInChI=1S/C15H31N3O3/c1-5-11-18-15(2,14(20)21-4)10-8-6-7-9-12(17-3)13(16)19/h12,17-18H,5-11H2,1-4H3,(H2,16,19)
InChIKeyDZJDKKFXSOASTH-UHFFFAOYSA-N
MW301.43 g/mol
LogP0.94
Rot. Bonds12

About methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate

methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate (PubChem CID 66222381) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate.

Molecular Properties

Compound Namemethyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate
PubChem CID66222381
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Namemethyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate
SMILESCCCNC(C)(CCCCCC(NC)C(N)=O)C(=O)OC
InChIInChI=1S/C15H31N3O3/c1-5-11-18-15(2,14(20)21-4)10-8-6-7-9-12(17-3)13(16)19/h12,17-18H,5-11H2,1-4H3,(H2,16,19)
InChIKeyDZJDKKFXSOASTH-UHFFFAOYSA-N
XLogP0.94
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(methylamino)-2-(propylamino)heptanediamide
CID 66221079
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
8-amino-2-methyl-2,7-bis(methylamino)-8-oxooctanoic acid
CID 66222169
7-amino-2-methyl-2,6-bis(methylamino)-7-oxoheptanoic acid
CID 66223013
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
CID 66222372
2-(cyclopropylamino)-2-methyl-8-(methylamino)nonanediamide
CID 66224091
methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
CID 80557685
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
6-(ethoxyamino)-2-(methylamino)hexanamide
CID 122650192
2-(propylamino)octanamide
CID 60795649
methyl 4-methoxy-2,4-dimethyl-2-(propylamino)pentanoate
CID 60796248

Frequently Asked Questions

What is the IUPAC name of methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate?
The IUPAC name of methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate (CID 66222381) is methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate.
What is the SMILES notation for methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate?
The canonical SMILES for methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate is CCCNC(C)(CCCCCC(NC)C(N)=O)C(=O)OC.
What is the InChIKey of methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate?
The InChIKey is DZJDKKFXSOASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-11-18-15(2,14(20)21-4)10-8-6-7-9-12(17-3)13(16)19/h12,17-18H,5-11H2,1-4H3,(H2,16,19).
What are the key properties of methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate?
methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate has a molecular weight of 301.43 g/mol, XLogP of 0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate is sourced from PubChem (CID 66222381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).