N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide

C14H25NO3 — CID 159866906

IUPACN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-8(2)13(17)10(5)7-12(16)11(6)15-14(18)9(3)4/h8-11H,7H2,1-6H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyITVQOPHCRAPTLM-MNOVXSKESA-N
MW255.36 g/mol
LogP1.97
Rot. Bonds7

About N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide

N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide (PubChem CID 159866906) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide
PubChem CID159866906
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC NameN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-8(2)13(17)10(5)7-12(16)11(6)15-14(18)9(3)4/h8-11H,7H2,1-6H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyITVQOPHCRAPTLM-MNOVXSKESA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(3-oxopentan-2-yl)propanamide
CID 64991731
N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide
CID 159575972
2-methyl-N-[(2R)-3-oxobutan-2-yl]propanamide
CID 90262242
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
N-[(2S)-1-acetamido-4-methyl-3-oxopentan-2-yl]-2-methylpropanamide
CID 168749459
methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid
CID 159609328
2-methyl-N-[(2R)-3-methylbut-3-en-2-yl]propanamide
CID 167135190
2-methyl-N-[1-[[1-[[1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71340573
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359
(2S)-N-[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(propan-2-ylamino)propanamide;molecular hydrogen
CID 170704997
2-methyl-N-(1,1,1,2-tetradeuterio-4-methyl-3-oxopentan-2-yl)propanamide
CID 89459379
2-methyl-4-oxo-5-(5-oxohexanoylamino)-N-propan-2-ylhexanamide
CID 158753511

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide (CID 159866906) is N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C.
What is the InChIKey of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide?
The InChIKey is ITVQOPHCRAPTLM-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO3/c1-8(2)13(17)10(5)7-12(16)11(6)15-14(18)9(3)4/h8-11H,7H2,1-6H3,(H,15,18)/t10-,11+/m1/s1.
What are the key properties of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide?
N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide has a molecular weight of 255.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 159866906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).