N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane

C13H29NO4S — CID 159538287

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
SMILESC.CC(C)(C)CSCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H25NO4S.CH4/c1-11(2,3)9-18-5-4-10(17)13-12(6-14,7-15)8-16;/h14-16H,4-9H2,1-3H3,(H,13,17);1H4
InChIKeyMDWJVPXQRLOPPU-UHFFFAOYSA-N
MW295.44 g/mol
LogP0.62
Rot. Bonds8

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane (PubChem CID 159538287) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
PubChem CID159538287
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
SMILESC.CC(C)(C)CSCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H25NO4S.CH4/c1-11(2,3)9-18-5-4-10(17)13-12(6-14,7-15)8-16;/h14-16H,4-9H2,1-3H3,(H,13,17);1H4
InChIKeyMDWJVPXQRLOPPU-UHFFFAOYSA-N
XLogP0.62
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 107847155
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-(1-hydroxy-2-methylpropan-2-yl)-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropanamide
CID 89380896
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-propoxypropanamide
CID 107847193
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
6-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhexanamide
CID 107852731
(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid
CID 135140685
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethyl-3-methylidenepentane
CID 139320332
6-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethylhexanamide
CID 107865762

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane (CID 159538287) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane is C.CC(C)(C)CSCCC(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane?
The InChIKey is MDWJVPXQRLOPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S.CH4/c1-11(2,3)9-18-5-4-10(17)13-12(6-14,7-15)8-16;/h14-16H,4-9H2,1-3H3,(H,13,17);1H4.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane has a molecular weight of 295.44 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane is sourced from PubChem (CID 159538287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).