4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid

C14H27N3O4S — CID 123487806

IUPAC4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
SMILESCNCCNC(=O)C(CC(=O)O)N(C)C(=O)CCCCCS
InChIInChI=1S/C14H27N3O4S/c1-15-7-8-16-14(21)11(10-13(19)20)17(2)12(18)6-4-3-5-9-22/h11,15,22H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyJINRYZDZIFAWAU-UHFFFAOYSA-N
MW333.45 g/mol
LogP0.11
Rot. Bonds12

About 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid

4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid (PubChem CID 123487806) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
PubChem CID123487806
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
SMILESCNCCNC(=O)C(CC(=O)O)N(C)C(=O)CCCCCS
InChIInChI=1S/C14H27N3O4S/c1-15-7-8-16-14(21)11(10-13(19)20)17(2)12(18)6-4-3-5-9-22/h11,15,22H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyJINRYZDZIFAWAU-UHFFFAOYSA-N
XLogP0.11
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
CID 158653992
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
CID 153363417
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392136
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
ethene;[6-[methyl-[(2S)-1-[3-(methylamino)propylamino]-1,4-dioxo-4-(sulfanylamino)butan-2-yl]amino]-6-oxohexyl]sulfanyl (Z)-N-methylbut-2-enimidothioate
CID 144603372
8-[methyl-[4-(methylamino)butanoyl]amino]octanoic acid
CID 156569276

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid (CID 123487806) is 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid is CNCCNC(=O)C(CC(=O)O)N(C)C(=O)CCCCCS.
What is the InChIKey of 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid?
The InChIKey is JINRYZDZIFAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-15-7-8-16-14(21)11(10-13(19)20)17(2)12(18)6-4-3-5-9-22/h11,15,22H,3-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid?
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid has a molecular weight of 333.45 g/mol, XLogP of 0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123487806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).