N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide

C16H27NO5S — CID 147047770

IUPACN-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide
SMILESCC(=O)C(O)CCC(=O)CC(CS)C(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C16H27NO5S/c1-10(18)13(20)6-5-12(19)7-11(9-23)15(22)17-8-14(21)16(2,3)4/h11,13,20,23H,5-9H2,1-4H3,(H,17,22)
InChIKeyBASGVVNRTRJOGG-UHFFFAOYSA-N
MW345.46 g/mol
LogP0.95
Rot. Bonds10

About N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide

N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide (PubChem CID 147047770) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide
PubChem CID147047770
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide
SMILESCC(=O)C(O)CCC(=O)CC(CS)C(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C16H27NO5S/c1-10(18)13(20)6-5-12(19)7-11(9-23)15(22)17-8-14(21)16(2,3)4/h11,13,20,23H,5-9H2,1-4H3,(H,17,22)
InChIKeyBASGVVNRTRJOGG-UHFFFAOYSA-N
XLogP0.95
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-amino-N-(2-amino-2-oxoethyl)-4-oxo-2-(sulfanylmethyl)pentanamide
CID 177422147
(2S)-N-tert-butyl-2-hydroxy-7,7-dimethyl-6-oxooctanamide
CID 58491825
3-pentyltridecane-2,5-dione
CID 54152418
7-(2-formyloxyethylamino)-4,7-dioxo-6-(sulfanylmethyl)heptanoic acid
CID 165081744
(2R)-4-oxo-2-(sulfanylmethyl)-N-(4-trimethylsilylbutyl)pentanamide
CID 23630322
(2R)-4-oxo-2-(sulfanylmethyl)-N-(7-trimethylsilylheptyl)pentanamide
CID 23630328
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052
heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 59130135
2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid
CID 165014456
(5R)-5-hydroxy-2,6-dioxoheptanoic acid
CID 58060673
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
CID 167540042

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide (CID 147047770) is N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide is CC(=O)C(O)CCC(=O)CC(CS)C(=O)NCC(=O)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide?
The InChIKey is BASGVVNRTRJOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-10(18)13(20)6-5-12(19)7-11(9-23)15(22)17-8-14(21)16(2,3)4/h11,13,20,23H,5-9H2,1-4H3,(H,17,22).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide?
N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide has a molecular weight of 345.46 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-7-hydroxy-4,8-dioxo-2-(sulfanylmethyl)nonanamide is sourced from PubChem (CID 147047770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).