(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol

C13H27N3O3S — CID 91407841

IUPAC(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol
SMILESCNC(=O)[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.CS
InChIInChI=1S/C12H23N3O3.CH4S/c1-6-7(2)10(15-8(3)16)11(12(17)14-4)18-9(6)5-13;1-2/h6-7,9-11H,5,13H2,1-4H3,(H,14,17)(H,15,16);2H,1H3/t6-,7-,9+,10+,11+;/m0./s1
InChIKeyHKXPJPDIQATAFM-TYLZWBSQSA-N
MW305.44 g/mol
LogP-0.22
Rot. Bonds3

About (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol

(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol (PubChem CID 91407841) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol
PubChem CID91407841
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol
SMILESCNC(=O)[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.CS
InChIInChI=1S/C12H23N3O3.CH4S/c1-6-7(2)10(15-8(3)16)11(12(17)14-4)18-9(6)5-13;1-2/h6-7,9-11H,5,13H2,1-4H3,(H,14,17)(H,15,16);2H,1H3/t6-,7-,9+,10+,11+;/m0./s1
InChIKeyHKXPJPDIQATAFM-TYLZWBSQSA-N
XLogP-0.22
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol with MolForge

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Related Compounds

(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide;molecular hydrogen
CID 91087100
(6S)-6-[[[(2R)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(sulfanylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
CID 59949779
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
CID 59036447
(3R,4S,5S)-5-(aminomethyl)-3,4-dimethyloxolane-2-carboxylic acid
CID 59036333
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190
6-[5-acetamido-2-(aminomethyl)-3-hydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
CID 121461353
N,3-dimethyloxirane-2-carboxamide;ethene
CID 159367774
N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
N-[(2R,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-2-(dimethylphosphanyloxymethyl)-4,5-dimethyloxan-3-yl]acetamide
CID 59036371
actinium;5-hydroxy-N,3,4-trimethyloxolane-2-carboxamide
CID 23377388
N-[(3R,4S,5R,6S)-5-amino-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 139572683

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol?
The IUPAC name of (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol (CID 91407841) is (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol?
The canonical SMILES for (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol is CNC(=O)[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.CS.
What is the InChIKey of (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol?
The InChIKey is HKXPJPDIQATAFM-TYLZWBSQSA-N. The full InChI is InChI=1S/C12H23N3O3.CH4S/c1-6-7(2)10(15-8(3)16)11(12(17)14-4)18-9(6)5-13;1-2/h6-7,9-11H,5,13H2,1-4H3,(H,14,17)(H,15,16);2H,1H3/t6-,7-,9+,10+,11+;/m0./s1.
What are the key properties of (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol?
(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol has a molecular weight of 305.44 g/mol, XLogP of -0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-N,4,5-trimethyloxane-2-carboxamide;methanethiol is sourced from PubChem (CID 91407841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).