(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid

C14H23NO12 — CID 175724543

IUPAC(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C1(O)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@@H](CO)OC(=O)C(C)O)OC1(O)C(=O)O
InChIInChI=1S/C14H23NO12/c1-4(17)11(21)26-6(3-16)8(19)9-7(15)10(20)13(24,5(2)18)14(25,27-9)12(22)23/h4,6-10,16-17,19-20,24-25H,3,15H2,1-2H3,(H,22,23)/t4?,6-,7+,8-,9-,10-,13?,14?/m1/s1
InChIKeyAJZVSVGMUUHMRF-HYQCARFCSA-N
MW397.33 g/mol
LogP-5.19
Rot. Bonds7

About (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid

(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid (PubChem CID 175724543) has the molecular formula C14H23NO12 and a molecular weight of 397.33 g/mol. Its IUPAC name is (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid
PubChem CID175724543
Molecular FormulaC14H23NO12
Molecular Weight397.33 g/mol
Exact Mass397.12
IUPAC Name(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C1(O)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@@H](CO)OC(=O)C(C)O)OC1(O)C(=O)O
InChIInChI=1S/C14H23NO12/c1-4(17)11(21)26-6(3-16)8(19)9-7(15)10(20)13(24,5(2)18)14(25,27-9)12(22)23/h4,6-10,16-17,19-20,24-25H,3,15H2,1-2H3,(H,22,23)/t4?,6-,7+,8-,9-,10-,13?,14?/m1/s1
InChIKeyAJZVSVGMUUHMRF-HYQCARFCSA-N
XLogP-5.19
TPSA237.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.33
LogP ≤ 5-5.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid (CID 175724543) is (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid is CC(=O)C1(O)[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@@H](CO)OC(=O)C(C)O)OC1(O)C(=O)O.
What is the InChIKey of (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid?
The InChIKey is AJZVSVGMUUHMRF-HYQCARFCSA-N. The full InChI is InChI=1S/C14H23NO12/c1-4(17)11(21)26-6(3-16)8(19)9-7(15)10(20)13(24,5(2)18)14(25,27-9)12(22)23/h4,6-10,16-17,19-20,24-25H,3,15H2,1-2H3,(H,22,23)/t4?,6-,7+,8-,9-,10-,13?,14?/m1/s1.
What are the key properties of (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid?
(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid has a molecular weight of 397.33 g/mol, XLogP of -5.19, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175724543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).