2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide

C11H20N2O2S3 — CID 88946248

IUPAC2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide
SMILESC=CC(CCSC)NC(=O)C(N)CSSCC=O
InChIInChI=1S/C11H20N2O2S3/c1-3-9(4-6-16-2)13-11(15)10(12)8-18-17-7-5-14/h3,5,9-10H,1,4,6-8,12H2,2H3,(H,13,15)
InChIKeyKGHSHYDYLIWJKX-UHFFFAOYSA-N
MW308.49 g/mol
LogP1.32
Rot. Bonds11

About 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide

2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide (PubChem CID 88946248) has the molecular formula C11H20N2O2S3 and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide.

Molecular Properties

Compound Name2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide
PubChem CID88946248
Molecular FormulaC11H20N2O2S3
Molecular Weight308.49 g/mol
Exact Mass308.07
IUPAC Name2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide
SMILESC=CC(CCSC)NC(=O)C(N)CSSCC=O
InChIInChI=1S/C11H20N2O2S3/c1-3-9(4-6-16-2)13-11(15)10(12)8-18-17-7-5-14/h3,5,9-10H,1,4,6-8,12H2,2H3,(H,13,15)
InChIKeyKGHSHYDYLIWJKX-UHFFFAOYSA-N
XLogP1.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 89085990
(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 54091768
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54311045
N-methyl-5-methylsulfanylpent-1-en-3-amine
CID 105161288
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
(2R)-2-amino-3-[[(2R)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
CID 142641958
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide?
The IUPAC name of 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide (CID 88946248) is 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide.
What is the SMILES notation for 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide?
The canonical SMILES for 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide is C=CC(CCSC)NC(=O)C(N)CSSCC=O.
What is the InChIKey of 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide?
The InChIKey is KGHSHYDYLIWJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S3/c1-3-9(4-6-16-2)13-11(15)10(12)8-18-17-7-5-14/h3,5,9-10H,1,4,6-8,12H2,2H3,(H,13,15).
What are the key properties of 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide?
2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide has a molecular weight of 308.49 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide is sourced from PubChem (CID 88946248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).