deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide

C18H39N3O6S — CID 165098039

IUPACdeuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
SMILESCN[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCSC)[C@@H](C)O.[2H]C
InChIInChI=1S/C17H35N3O6S.CH4/c1-14(21)16(18-2)17(23)20-6-8-25-10-12-26-11-9-24-7-5-19-15(22)4-13-27-3;/h14,16,18,21H,4-13H2,1-3H3,(H,19,22)(H,20,23);1H4/t14-,16+;/m1./s1/i;1D
InChIKeyXVQQCZPFDWYXPJ-SOIFIEGHSA-N
MW426.60 g/mol
LogP-0.37
Rot. Bonds18

About deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide

deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 165098039) has the molecular formula C18H39N3O6S and a molecular weight of 426.60 g/mol. Its IUPAC name is deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

Compound Namedeuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
PubChem CID165098039
Molecular FormulaC18H39N3O6S
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Namedeuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
SMILESCN[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCSC)[C@@H](C)O.[2H]C
InChIInChI=1S/C17H35N3O6S.CH4/c1-14(21)16(18-2)17(23)20-6-8-25-10-12-26-11-9-24-7-5-19-15(22)4-13-27-3;/h14,16,18,21H,4-13H2,1-3H3,(H,19,22)(H,20,23);1H4/t14-,16+;/m1./s1/i;1D
InChIKeyXVQQCZPFDWYXPJ-SOIFIEGHSA-N
XLogP-0.37
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide
CID 114297749
methyl-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]phosphinic acid
CID 162711098
3-methylsulfanyl-N-propylpropanamide
CID 60637635
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
4-methyl-N-[2-(2-propan-2-yloxyethoxy)ethyl]pentanamide
CID 176759210
4-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 171803932
N-[2-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylbutanamide
CID 129177572
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 162756086

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The IUPAC name of deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide (CID 165098039) is deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide.
What is the SMILES notation for deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The canonical SMILES for deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide is CN[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCSC)[C@@H](C)O.[2H]C.
What is the InChIKey of deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The InChIKey is XVQQCZPFDWYXPJ-SOIFIEGHSA-N. The full InChI is InChI=1S/C17H35N3O6S.CH4/c1-14(21)16(18-2)17(23)20-6-8-25-10-12-26-11-9-24-7-5-19-15(22)4-13-27-3;/h14,16,18,21H,4-13H2,1-3H3,(H,19,22)(H,20,23);1H4/t14-,16+;/m1./s1/i;1D.
What are the key properties of deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide?
deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 426.60 g/mol, XLogP of -0.37, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 165098039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).