[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate

C19H29NO9S — CID 54596859

IUPAC[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate
SMILESCCCCCC(=O)N[C@H]1C(OC(C)=O)S[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H29NO9S/c1-6-7-8-9-14(25)20-15-16(26-10(2)21)17(27-11(3)22)19(29-13(5)24)30-18(15)28-12(4)23/h15-19H,6-9H2,1-5H3,(H,20,25)/t15-,16-,17+,18?,19+/m1/s1
InChIKeyDOXWWFOJQYIPKC-BBCBXFPWSA-N
MW447.51 g/mol
LogP1.44
Rot. Bonds9

About [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate

[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate (PubChem CID 54596859) has the molecular formula C19H29NO9S and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate
PubChem CID54596859
Molecular FormulaC19H29NO9S
Molecular Weight447.51 g/mol
Exact Mass447.16
IUPAC Name[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate
SMILESCCCCCC(=O)N[C@H]1C(OC(C)=O)S[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H29NO9S/c1-6-7-8-9-14(25)20-15-16(26-10(2)21)17(27-11(3)22)19(29-13(5)24)30-18(15)28-12(4)23/h15-19H,6-9H2,1-5H3,(H,20,25)/t15-,16-,17+,18?,19+/m1/s1
InChIKeyDOXWWFOJQYIPKC-BBCBXFPWSA-N
XLogP1.44
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6S)-4-acetyloxy-2-(fluoromethyl)-6-hydroxy-5-(pentanoylamino)oxan-3-yl] acetate
CID 25181805
N-(4-hydroxycyclohexyl)dodecanamide
CID 61380713
N-(3-azabicyclo[3.1.0]hexan-6-yl)dodecanamide
CID 65427507
N-(2-amino-4-ethoxycyclobutyl)octanamide
CID 66196066
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
CID 177480938
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
N-(4-oxocyclohexyl)octanamide
CID 43652747

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate (CID 54596859) is [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate is CCCCCC(=O)N[C@H]1C(OC(C)=O)S[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate?
The InChIKey is DOXWWFOJQYIPKC-BBCBXFPWSA-N. The full InChI is InChI=1S/C19H29NO9S/c1-6-7-8-9-14(25)20-15-16(26-10(2)21)17(27-11(3)22)19(29-13(5)24)30-18(15)28-12(4)23/h15-19H,6-9H2,1-5H3,(H,20,25)/t15-,16-,17+,18?,19+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate?
[(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate has a molecular weight of 447.51 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2,3,6-triacetyloxy-5-(hexanoylamino)thian-4-yl] acetate is sourced from PubChem (CID 54596859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).