N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen

C13H28N2O3S — CID 178008594

IUPACN-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
SMILESCC(C)SCCC(=O)NCC(=O)NCC(=O)C(C)C.[H][H].[H][H]
InChIInChI=1S/C13H24N2O3S.2H2/c1-9(2)11(16)7-14-13(18)8-15-12(17)5-6-19-10(3)4;;/h9-10H,5-8H2,1-4H3,(H,14,18)(H,15,17);2*1H
InChIKeyALEGWWDPOIVXKV-UHFFFAOYSA-N
MW292.44 g/mol
LogP1.47
Rot. Bonds9

About N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen

N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen (PubChem CID 178008594) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
PubChem CID178008594
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC NameN-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
SMILESCC(C)SCCC(=O)NCC(=O)NCC(=O)C(C)C.[H][H].[H][H]
InChIInChI=1S/C13H24N2O3S.2H2/c1-9(2)11(16)7-14-13(18)8-15-12(17)5-6-19-10(3)4;;/h9-10H,5-8H2,1-4H3,(H,14,18)(H,15,17);2*1H
InChIKeyALEGWWDPOIVXKV-UHFFFAOYSA-N
XLogP1.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
CID 146619598
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
CID 166897496
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401
N-ethyl-N'-(3-methyl-2-oxobutyl)decanediamide
CID 142455288
N-(3-methyl-2-oxobutyl)-4-oxo-5-(propan-2-ylamino)pentanamide
CID 157115895
(3-methyl-2-oxobutyl)urea
CID 20600814
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
13-methyl-12-oxo-N-(2-oxopropyl)tetradecanamide;molecular hydrogen
CID 169209715
(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
CID 129132634
carbon dioxide;methane;N-(3-methyl-2-oxobutyl)-2-propan-2-ylsulfanylpropanamide
CID 167682106
2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
CID 43387642

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen?
The IUPAC name of N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen (CID 178008594) is N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen.
What is the SMILES notation for N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen?
The canonical SMILES for N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen is CC(C)SCCC(=O)NCC(=O)NCC(=O)C(C)C.[H][H].[H][H].
What is the InChIKey of N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen?
The InChIKey is ALEGWWDPOIVXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S.2H2/c1-9(2)11(16)7-14-13(18)8-15-12(17)5-6-19-10(3)4;;/h9-10H,5-8H2,1-4H3,(H,14,18)(H,15,17);2*1H.
What are the key properties of N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen?
N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen has a molecular weight of 292.44 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen is sourced from PubChem (CID 178008594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).