(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide

C11H22N2O2S — CID 90324114

IUPAC(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide
SMILESCC(CS)C(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/C11H22N2O2S/c1-8(10(12)14)5-3-4-6-13-11(15)9(2)7-16/h8-9,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)/t8-,9?/m0/s1
InChIKeyBUHFWPQIAUABCW-IENPIDJESA-N
MW246.38 g/mol
LogP0.96
Rot. Bonds8

About (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide

(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide (PubChem CID 90324114) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide
PubChem CID90324114
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide
SMILESCC(CS)C(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/C11H22N2O2S/c1-8(10(12)14)5-3-4-6-13-11(15)9(2)7-16/h8-9,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)/t8-,9?/m0/s1
InChIKeyBUHFWPQIAUABCW-IENPIDJESA-N
XLogP0.96
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138021
(2S)-2-methyl-5-sulfanylpentanamide
CID 173149777
ethane;2-methyl-6-(propan-2-ylamino)hexanamide
CID 166138020
N-(1-amino-1-oxopropan-2-yl)-2-methyl-3-sulfanylpropanamide
CID 176992458
6-[(2-aminooxyacetyl)amino]-2-methylhexanamide;molecular hydrogen
CID 159782051
2-methyl-N-nonyldecanamide
CID 141429494
5-amino-2-methyl-N-(7-methyloctyl)pentanamide
CID 104684762
2-methylheptanamide;2-methylhexanamide
CID 160718848
N'-[[[3-[[(5R)-6-[[(5R)-6-amino-5-methyl-6-oxohexyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]-N-[[[3-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxopropyl]amino]methyl]pentanediamide
CID 58925268
(2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide
CID 165092390
5-amino-2-methyl-N-pentylpentanamide
CID 104683456
2-methylhexanamide
CID 2828737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide?
The IUPAC name of (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide (CID 90324114) is (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide.
What is the SMILES notation for (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide?
The canonical SMILES for (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide is CC(CS)C(=O)NCCCC[C@H](C)C(N)=O.
What is the InChIKey of (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide?
The InChIKey is BUHFWPQIAUABCW-IENPIDJESA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8(10(12)14)5-3-4-6-13-11(15)9(2)7-16/h8-9,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide?
(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide has a molecular weight of 246.38 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide is sourced from PubChem (CID 90324114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).