2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide

C12H26N2OS — CID 66226979

IUPAC2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)SCC(C)CN
InChIInChI=1S/C12H26N2OS/c1-5-11(6-2)14-12(15)10(4)16-8-9(3)7-13/h9-11H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyYVRAUJITSUKIKE-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.01
Rot. Bonds8

About 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide

2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide (PubChem CID 66226979) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide
PubChem CID66226979
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)SCC(C)CN
InChIInChI=1S/C12H26N2OS/c1-5-11(6-2)14-12(15)10(4)16-8-9(3)7-13/h9-11H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyYVRAUJITSUKIKE-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide?
The IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide (CID 66226979) is 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)SCC(C)CN.
What is the InChIKey of 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide?
The InChIKey is YVRAUJITSUKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-5-11(6-2)14-12(15)10(4)16-8-9(3)7-13/h9-11H,5-8,13H2,1-4H3,(H,14,15).
What are the key properties of 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide?
2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide has a molecular weight of 246.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)sulfanyl-N-pentan-3-ylpropanamide is sourced from PubChem (CID 66226979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).