(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide

C17H31ClN2O3 — CID 166884598

IUPAC(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
SMILESCCCCCCCC(=O)NC(CC(N)=O)C(=O)[C@@H](Cl)C(C)(C)C
InChIInChI=1S/C17H31ClN2O3/c1-5-6-7-8-9-10-14(22)20-12(11-13(19)21)15(23)16(18)17(2,3)4/h12,16H,5-11H2,1-4H3,(H2,19,21)(H,20,22)/t12?,16-/m1/s1
InChIKeyMISVOWCYAUIPBO-PVQCJRHBSA-N
MW346.90 g/mol
LogP2.93
Rot. Bonds11

About (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide

(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide (PubChem CID 166884598) has the molecular formula C17H31ClN2O3 and a molecular weight of 346.90 g/mol. Its IUPAC name is (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide.

Molecular Properties

Compound Name(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
PubChem CID166884598
Molecular FormulaC17H31ClN2O3
Molecular Weight346.90 g/mol
Exact Mass346.20
IUPAC Name(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
SMILESCCCCCCCC(=O)NC(CC(N)=O)C(=O)[C@@H](Cl)C(C)(C)C
InChIInChI=1S/C17H31ClN2O3/c1-5-6-7-8-9-10-14(22)20-12(11-13(19)21)15(23)16(18)17(2,3)4/h12,16H,5-11H2,1-4H3,(H2,19,21)(H,20,22)/t12?,16-/m1/s1
InChIKeyMISVOWCYAUIPBO-PVQCJRHBSA-N
XLogP2.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
N-[(3R,4Z)-1-amino-5-ethylimino-4-hydrazinylidene-1-oxopentan-3-yl]octanamide
CID 162387185
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318

Frequently Asked Questions

What is the IUPAC name of (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide?
The IUPAC name of (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide (CID 166884598) is (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide.
What is the SMILES notation for (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide?
The canonical SMILES for (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide is CCCCCCCC(=O)NC(CC(N)=O)C(=O)[C@@H](Cl)C(C)(C)C.
What is the InChIKey of (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide?
The InChIKey is MISVOWCYAUIPBO-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H31ClN2O3/c1-5-6-7-8-9-10-14(22)20-12(11-13(19)21)15(23)16(18)17(2,3)4/h12,16H,5-11H2,1-4H3,(H2,19,21)(H,20,22)/t12?,16-/m1/s1.
What are the key properties of (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide?
(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide has a molecular weight of 346.90 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide is sourced from PubChem (CID 166884598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).