(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide

C12H24N2O3 — CID 153499920

IUPAC(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-6-8(2)12(14(4)9(3)15)10(17-5)7-11(13)16/h8,10,12H,6-7H2,1-5H3,(H2,13,16)/t8-,10+,12-/m0/s1
InChIKeyFJEUOXGAOAGOFG-XRNSZHNASA-N
MW244.33 g/mol
LogP0.77
Rot. Bonds7

About (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide

(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide (PubChem CID 153499920) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
PubChem CID153499920
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-6-8(2)12(14(4)9(3)15)10(17-5)7-11(13)16/h8,10,12H,6-7H2,1-5H3,(H2,13,16)/t8-,10+,12-/m0/s1
InChIKeyFJEUOXGAOAGOFG-XRNSZHNASA-N
XLogP0.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 138546918
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 155014054
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
CID 142398728
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide?
The IUPAC name of (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide (CID 153499920) is (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide.
What is the SMILES notation for (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide?
The canonical SMILES for (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(N)=O)OC)N(C)C(C)=O.
What is the InChIKey of (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide?
The InChIKey is FJEUOXGAOAGOFG-XRNSZHNASA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-8(2)12(14(4)9(3)15)10(17-5)7-11(13)16/h8,10,12H,6-7H2,1-5H3,(H2,13,16)/t8-,10+,12-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide?
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide has a molecular weight of 244.33 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide is sourced from PubChem (CID 153499920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).