(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C15H26N2O11 — CID 162991731

IUPAC(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@H](CC(C)(COC(N)=O)COC(N)=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26N2O11/c1-6(3-15(2,4-25-13(16)23)5-26-14(17)24)27-12-9(20)7(18)8(19)10(28-12)11(21)22/h6-10,12,18-20H,3-5H2,1-2H3,(H2,16,23)(H2,17,24)(H,21,22)/t6-,7+,8+,9-,10+,12-/m1/s1
InChIKeyGNJYITKRBXPECB-URKRFGABSA-N
MW410.38 g/mol
LogP-2.13
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162991731) has the molecular formula C15H26N2O11 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162991731
Molecular FormulaC15H26N2O11
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@H](CC(C)(COC(N)=O)COC(N)=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26N2O11/c1-6(3-15(2,4-25-13(16)23)5-26-14(17)24)27-12-9(20)7(18)8(19)10(28-12)11(21)22/h6-10,12,18-20H,3-5H2,1-2H3,(H2,16,23)(H2,17,24)(H,21,22)/t6-,7+,8+,9-,10+,12-/m1/s1
InChIKeyGNJYITKRBXPECB-URKRFGABSA-N
XLogP-2.13
TPSA221.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(3S,5S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxamide
CID 163647847
(3R,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxane-2-carboxamide
CID 163707465
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162991731) is (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@H](CC(C)(COC(N)=O)COC(N)=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GNJYITKRBXPECB-URKRFGABSA-N. The full InChI is InChI=1S/C15H26N2O11/c1-6(3-15(2,4-25-13(16)23)5-26-14(17)24)27-12-9(20)7(18)8(19)10(28-12)11(21)22/h6-10,12,18-20H,3-5H2,1-2H3,(H2,16,23)(H2,17,24)(H,21,22)/t6-,7+,8+,9-,10+,12-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of -2.13, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162991731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).