[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid

C18H32N2O3S — CID 138568254

IUPAC[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid
SMILESCC(C)C#CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)S
InChIInChI=1S/C18H32N2O3S/c1-14(2)8-7-12-19-15(21)9-10-18(5,6)23-13-11-17(3,4)20-16(22)24/h14H,9-13H2,1-6H3,(H,19,21)(H2,20,22,24)
InChIKeyQEXGJQOJWCWQQE-UHFFFAOYSA-N
MW356.53 g/mol
LogP3.15
Rot. Bonds9

About [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid

[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid (PubChem CID 138568254) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid
PubChem CID138568254
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid
SMILESCC(C)C#CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)S
InChIInChI=1S/C18H32N2O3S/c1-14(2)8-7-12-19-15(21)9-10-18(5,6)23-13-11-17(3,4)20-16(22)24/h14H,9-13H2,1-6H3,(H,19,21)(H2,20,22,24)
InChIKeyQEXGJQOJWCWQQE-UHFFFAOYSA-N
XLogP3.15
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-3-methylbutoxy)-4-methyl-N-(4-methylpent-2-ynyl)pentanamide
CID 123859244
[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid
CID 138568252
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
2,2-dimethyl-N-[2-methyl-4-[2-methyl-5-(methylamino)-5-oxopentan-2-yl]oxybutan-2-yl]-4-[2-methyl-4-(propan-2-ylamino)butan-2-yl]oxybutanamide
CID 170010587
4-methyl-4-[3-methyl-3-(pent-4-ynoylamino)butoxy]pentanoic acid
CID 145419739
[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
CID 166562559
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
4-(3-amino-3-methylbutoxy)-N-(4-hydroxy-2-methylbutan-2-yl)-4-methylpentanamide;2,2-dimethylpropane
CID 155698441
N-[4-(4-bromo-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]pent-4-ynamide
CID 145419732
N-[4-(2,5-dimethylnonan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 146359275
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]acetamide
CID 144960921

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid?
The IUPAC name of [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid (CID 138568254) is [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid.
What is the SMILES notation for [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid?
The canonical SMILES for [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid is CC(C)C#CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)S.
What is the InChIKey of [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid?
The InChIKey is QEXGJQOJWCWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-14(2)8-7-12-19-15(21)9-10-18(5,6)23-13-11-17(3,4)20-16(22)24/h14H,9-13H2,1-6H3,(H,19,21)(H2,20,22,24).
What are the key properties of [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid?
[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid has a molecular weight of 356.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid is sourced from PubChem (CID 138568254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).