N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide

C14H28N2O5S — CID 90473050

IUPACN-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@H]1OCCCCCCN
InChIInChI=1S/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)22-14(11)21-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyKORLDSRKZMTBHV-DHGKCCLASA-N
MW336.45 g/mol
LogP-0.82
Rot. Bonds9

About N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide (PubChem CID 90473050) has the molecular formula C14H28N2O5S and a molecular weight of 336.45 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide
PubChem CID90473050
Molecular FormulaC14H28N2O5S
Molecular Weight336.45 g/mol
Exact Mass336.17
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@H]1OCCCCCCN
InChIInChI=1S/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)22-14(11)21-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyKORLDSRKZMTBHV-DHGKCCLASA-N
XLogP-0.82
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxythian-3-yl]acetamide
CID 54078355
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 131995132
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(5-aminopentoxy)-4,5-dihydroxyoxane-2-carboxylic acid
CID 137334163
N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163450369
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[5-[4-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-(5-aminopentoxy)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 139331869

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide (CID 90473050) is N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@H]1OCCCCCCN.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide?
The InChIKey is KORLDSRKZMTBHV-DHGKCCLASA-N. The full InChI is InChI=1S/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)22-14(11)21-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide has a molecular weight of 336.45 g/mol, XLogP of -0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-(6-aminohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)thian-3-yl]acetamide is sourced from PubChem (CID 90473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).