N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide

C13H26N2O3 — CID 142609007

IUPACN-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
SMILESCC[C@@H](C)[C@H]([C@H](CC=O)OC)N(C)C(=O)CNC
InChIInChI=1S/C13H26N2O3/c1-6-10(2)13(11(18-5)7-8-16)15(4)12(17)9-14-3/h8,10-11,13-14H,6-7,9H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyOVDVDHJANQOUEV-NTZNESFSSA-N
MW258.36 g/mol
LogP0.68
Rot. Bonds9

About N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide

N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide (PubChem CID 142609007) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
PubChem CID142609007
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC NameN-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
SMILESCC[C@@H](C)[C@H]([C@H](CC=O)OC)N(C)C(=O)CNC
InChIInChI=1S/C13H26N2O3/c1-6-10(2)13(11(18-5)7-8-16)15(4)12(17)9-14-3/h8,10-11,13-14H,6-7,9H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyOVDVDHJANQOUEV-NTZNESFSSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 170042358
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429060
3-(dimethylamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,4-dimethylpentanamide
CID 146429271
2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide
CID 144975363
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179
2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
CID 144871501
2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane
CID 176564647
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide?
The IUPAC name of N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide (CID 142609007) is N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide?
The canonical SMILES for N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide is CC[C@@H](C)[C@H]([C@H](CC=O)OC)N(C)C(=O)CNC.
What is the InChIKey of N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide?
The InChIKey is OVDVDHJANQOUEV-NTZNESFSSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-10(2)13(11(18-5)7-8-16)15(4)12(17)9-14-3/h8,10-11,13-14H,6-7,9H2,1-5H3/t10-,11+,13-/m1/s1.
What are the key properties of N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide?
N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 258.36 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 142609007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).