methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate

C12H25N3O3 — CID 66222372

IUPACmethyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
SMILESCCCNC(CCCC(NC)C(N)=O)C(=O)OC
InChIInChI=1S/C12H25N3O3/c1-4-8-15-10(12(17)18-3)7-5-6-9(14-2)11(13)16/h9-10,14-15H,4-8H2,1-3H3,(H2,13,16)
InChIKeyLTCSVFSEQYHCLJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP-0.23
Rot. Bonds10

About methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate

methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate (PubChem CID 66222372) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate.

Molecular Properties

Compound Namemethyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
PubChem CID66222372
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Namemethyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
SMILESCCCNC(CCCC(NC)C(N)=O)C(=O)OC
InChIInChI=1S/C12H25N3O3/c1-4-8-15-10(12(17)18-3)7-5-6-9(14-2)11(13)16/h9-10,14-15H,4-8H2,1-3H3,(H2,13,16)
InChIKeyLTCSVFSEQYHCLJ-UHFFFAOYSA-N
XLogP-0.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(propylamino)octanoate
CID 60795997
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
2-(propylamino)nonanamide
CID 60796532
2-(propylamino)octanamide
CID 60795649
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 4-(dimethylamino)-2-(propylamino)butanoate
CID 63027229
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
2,5-bis(methylamino)hexanediamide
CID 66221520
methyl 4-[butyl(methyl)amino]-2-(propylamino)butanoate
CID 63027533
methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate
CID 66222381
6-(ethoxyamino)-2-(methylamino)hexanamide
CID 122650192

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate?
The IUPAC name of methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate (CID 66222372) is methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate.
What is the SMILES notation for methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate?
The canonical SMILES for methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate is CCCNC(CCCC(NC)C(N)=O)C(=O)OC.
What is the InChIKey of methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate?
The InChIKey is LTCSVFSEQYHCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-4-8-15-10(12(17)18-3)7-5-6-9(14-2)11(13)16/h9-10,14-15H,4-8H2,1-3H3,(H2,13,16).
What are the key properties of methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate?
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate has a molecular weight of 259.35 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate is sourced from PubChem (CID 66222372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).