N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide

C13H28N2OS — CID 114127259

IUPACN-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide
SMILESCCC(C)NC(=O)C(C)NCCCCCSC
InChIInChI=1S/C13H28N2OS/c1-5-11(2)15-13(16)12(3)14-9-7-6-8-10-17-4/h11-12,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyVJNFSIYICIHUKZ-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.41
Rot. Bonds10

About N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide

N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide (PubChem CID 114127259) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide
PubChem CID114127259
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide
SMILESCCC(C)NC(=O)C(C)NCCCCCSC
InChIInChI=1S/C13H28N2OS/c1-5-11(2)15-13(16)12(3)14-9-7-6-8-10-17-4/h11-12,14H,5-10H2,1-4H3,(H,15,16)
InChIKeyVJNFSIYICIHUKZ-UHFFFAOYSA-N
XLogP2.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylsulfanylpentylamino)-N-pentan-3-ylpropanamide
CID 114127230
N-(3-methoxypropyl)-2-(5-methylsulfanylpentylamino)propanamide
CID 114127252
N-butan-2-yl-2-(2-methylpropylamino)propanamide
CID 43113054
2-(7-methyloctylamino)-N-pentan-3-ylpropanamide
CID 107814906
2-(4-methylpentylamino)-N-pentan-2-ylpropanamide
CID 60745937
N-butan-2-yl-2-(1-methylsulfanylbutan-2-ylamino)propanamide
CID 115899230
N-ethyl-2-(2-methylsulfanylethylamino)propanamide
CID 60672762
(2S)-N-butan-2-yl-2-(methylamino)propanamide
CID 130563801
2-(5-methylhexylamino)-N-pentan-3-ylpropanamide
CID 79003313
N-butan-2-yl-2-(3-methylsulfanylpropylamino)acetamide
CID 63964905
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
CID 103088479

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide?
The IUPAC name of N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide (CID 114127259) is N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide?
The canonical SMILES for N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide is CCC(C)NC(=O)C(C)NCCCCCSC.
What is the InChIKey of N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide?
The InChIKey is VJNFSIYICIHUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-5-11(2)15-13(16)12(3)14-9-7-6-8-10-17-4/h11-12,14H,5-10H2,1-4H3,(H,15,16).
What are the key properties of N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide?
N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide has a molecular weight of 260.45 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide is sourced from PubChem (CID 114127259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).