2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide

C13H28N2OS — CID 107756126

IUPAC2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide
SMILESCCC(C)CSCCC(C)(NC(C)C)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-6-11(4)9-17-8-7-13(5,12(14)16)15-10(2)3/h10-11,15H,6-9H2,1-5H3,(H2,14,16)
InChIKeyOLWJREPLTAXLHP-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.40
Rot. Bonds9

About 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide

2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide (PubChem CID 107756126) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide
PubChem CID107756126
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide
SMILESCCC(C)CSCCC(C)(NC(C)C)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-6-11(4)9-17-8-7-13(5,12(14)16)15-10(2)3/h10-11,15H,6-9H2,1-5H3,(H2,14,16)
InChIKeyOLWJREPLTAXLHP-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.40
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-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
CID 107756073
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
2-methyl-6-pentylsulfanyl-2-(propan-2-ylamino)hexanamide
CID 107755381
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanamide
CID 116535472
2-(ethylamino)-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanamide
CID 66105628
methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
CID 107756061
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 66105863
4-(diethylamino)-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64726179
2-methyl-2-(methylamino)-4-pentylsulfanylbutanamide
CID 107755391
2-methyl-5-(methylamino)-2-(propan-2-ylamino)hexanediamide
CID 66223014
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanamide
CID 63855423
4-ethoxy-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64707210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide?
The IUPAC name of 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide (CID 107756126) is 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide?
The canonical SMILES for 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide is CCC(C)CSCCC(C)(NC(C)C)C(N)=O.
What is the InChIKey of 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide?
The InChIKey is OLWJREPLTAXLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-6-11(4)9-17-8-7-13(5,12(14)16)15-10(2)3/h10-11,15H,6-9H2,1-5H3,(H2,14,16).
What are the key properties of 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide?
2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide has a molecular weight of 260.45 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 107756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).