N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide

C15H28N2O3S — CID 178008010

IUPACN'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
SMILESCCNC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C
InChIInChI=1S/C15H28N2O3S/c1-6-16-14(19)9-13(15(20)17-11(4)5)21-8-7-12(18)10(2)3/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,20)
InChIKeyPJHMICVZOBUSSH-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.75
Rot. Bonds10

About N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide

N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide (PubChem CID 178008010) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide.

Molecular Properties

Compound NameN'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
PubChem CID178008010
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameN'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide
SMILESCCNC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C
InChIInChI=1S/C15H28N2O3S/c1-6-16-14(19)9-13(15(20)17-11(4)5)21-8-7-12(18)10(2)3/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,20)
InChIKeyPJHMICVZOBUSSH-UHFFFAOYSA-N
XLogP1.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide?
The IUPAC name of N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide (CID 178008010) is N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide.
What is the SMILES notation for N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide?
The canonical SMILES for N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide is CCNC(=O)CC(SCCC(=O)C(C)C)C(=O)NC(C)C.
What is the InChIKey of N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide?
The InChIKey is PJHMICVZOBUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-6-16-14(19)9-13(15(20)17-11(4)5)21-8-7-12(18)10(2)3/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,20).
What are the key properties of N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide?
N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide has a molecular weight of 316.47 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2-(4-methyl-3-oxopentyl)sulfanyl-N-propan-2-ylbutanediamide is sourced from PubChem (CID 178008010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).