N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide

C12H26N2O2S — CID 106160696

IUPACN-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCCCNC(=O)C(C)NC(C)C(CO)SC
InChIInChI=1S/C12H26N2O2S/c1-5-6-7-13-12(16)10(3)14-9(2)11(8-15)17-4/h9-11,14-15H,5-8H2,1-4H3,(H,13,16)
InChIKeyAHOLNPJZOKQIEA-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.99
Rot. Bonds9

About N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide

N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide (PubChem CID 106160696) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
PubChem CID106160696
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC NameN-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCCCNC(=O)C(C)NC(C)C(CO)SC
InChIInChI=1S/C12H26N2O2S/c1-5-6-7-13-12(16)10(3)14-9(2)11(8-15)17-4/h9-11,14-15H,5-8H2,1-4H3,(H,13,16)
InChIKeyAHOLNPJZOKQIEA-UHFFFAOYSA-N
XLogP0.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
CID 106160495
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43467320
N-cyclopropyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160804
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]-N-ethylpropanamide
CID 60722434
N-butyl-2-methyl-3-methylsulfanylbutanamide
CID 134513305
2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
CID 106159193
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)decanamide
CID 103801257
N-butyl-2-(heptan-2-ylamino)propanamide
CID 54950626
N-butyl-2-[(1-hydroxy-4-methoxybutan-2-yl)amino]propanamide
CID 114210564
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbutanamide
CID 103798799
N-butyl-2-silylpropanamide
CID 123860399
(2R)-2-[[(2S)-1-(butylamino)-1-oxopropan-2-yl]amino]pentanoic acid
CID 129365438

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide?
The IUPAC name of N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide (CID 106160696) is N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide?
The canonical SMILES for N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide is CCCCNC(=O)C(C)NC(C)C(CO)SC.
What is the InChIKey of N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide?
The InChIKey is AHOLNPJZOKQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-5-6-7-13-12(16)10(3)14-9(2)11(8-15)17-4/h9-11,14-15H,5-8H2,1-4H3,(H,13,16).
What are the key properties of N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide?
N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide has a molecular weight of 262.42 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide is sourced from PubChem (CID 106160696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).