N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide

C14H28N2O2S — CID 2931410

IUPACN-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCC(C)NC(=O)CCSCCC(=O)NC(C)CC
InChIInChI=1S/C14H28N2O2S/c1-5-11(3)15-13(17)7-9-19-10-8-14(18)16-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyIIGOJJAAWFUYNS-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.33
Rot. Bonds10

About N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide

N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 2931410) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID2931410
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC NameN-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCC(C)NC(=O)CCSCCC(=O)NC(C)CC
InChIInChI=1S/C14H28N2O2S/c1-5-11(3)15-13(17)7-9-19-10-8-14(18)16-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyIIGOJJAAWFUYNS-UHFFFAOYSA-N
XLogP2.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.33
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-Dimethyl-5,6-dihydro-2H-1,4-thiazin-3-ol
CID 95534
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester
CID 484333
N-[(3S)-2-oxothiolan-3-yl]butanamide
CID 40610542
Acetic acid, thio-, S-2-(4-aminobutyramido)ethyl ester, hydrobromide
CID 57217
Propanamide, N-[2-(hexylthio)ethyl]-
CID 113635
3,3'-thiobis[N-(3-methylbutyl)propanamide]
CID 2932047
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
S-[2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethyl] 2-methylpropanethioate
CID 516555
S-[2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
CID 516556
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxo-propyl] 2-methylpropanethioate
CID 516559
S-[(2R)-2-acetamido-3-(2-acetylsulfanylethylamino)-3-oxo-propyl] 2,2-dimethylpropanethioate
CID 516560

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide (CID 2931410) is N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide is CCC(C)NC(=O)CCSCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is IIGOJJAAWFUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-5-11(3)15-13(17)7-9-19-10-8-14(18)16-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide?
N-butan-2-yl-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 288.46 g/mol, XLogP of 2.33, 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-3-[3-(butan-2-ylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 2931410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).