2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane

C16H33N3O3S — CID 167447987

IUPAC2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
SMILESCC.CC(=O)C(N)CSC(CC(=O)NC(C)C)C(=O)NC(C)C
InChIInChI=1S/C14H27N3O3S.C2H6/c1-8(2)16-13(19)6-12(14(20)17-9(3)4)21-7-11(15)10(5)18;1-2/h8-9,11-12H,6-7,15H2,1-5H3,(H,16,19)(H,17,20);1-2H3
InChIKeyWMQZJVAOJREAEA-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.47
Rot. Bonds9

About 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane

2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane (PubChem CID 167447987) has the molecular formula C16H33N3O3S and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane.

Molecular Properties

Compound Name2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
PubChem CID167447987
Molecular FormulaC16H33N3O3S
Molecular Weight347.53 g/mol
Exact Mass347.22
IUPAC Name2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
SMILESCC.CC(=O)C(N)CSC(CC(=O)NC(C)C)C(=O)NC(C)C
InChIInChI=1S/C14H27N3O3S.C2H6/c1-8(2)16-13(19)6-12(14(20)17-9(3)4)21-7-11(15)10(5)18;1-2/h8-9,11-12H,6-7,15H2,1-5H3,(H,16,19)(H,17,20);1-2H3
InChIKeyWMQZJVAOJREAEA-UHFFFAOYSA-N
XLogP1.47
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-3-oxopentyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide
CID 167448082
3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
CID 163648667
3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
CID 145373151
3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
CID 129103519
N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
CID 178008010
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
2,3-diamino-N-propan-2-ylpropanamide
CID 166956225
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide
CID 166975348
N'-propan-2-yl-2-(propan-2-ylamino)butanediamide
CID 66431400
3,3-difluoro-N-propan-2-ylpropanamide
CID 177328037
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane?
The IUPAC name of 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane (CID 167447987) is 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane.
What is the SMILES notation for 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane?
The canonical SMILES for 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane is CC.CC(=O)C(N)CSC(CC(=O)NC(C)C)C(=O)NC(C)C.
What is the InChIKey of 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane?
The InChIKey is WMQZJVAOJREAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S.C2H6/c1-8(2)16-13(19)6-12(14(20)17-9(3)4)21-7-11(15)10(5)18;1-2/h8-9,11-12H,6-7,15H2,1-5H3,(H,16,19)(H,17,20);1-2H3.
What are the key properties of 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane?
2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane has a molecular weight of 347.53 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane is sourced from PubChem (CID 167447987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).