(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid

C24H36N2O12 — CID 140721841

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid (PubChem CID 140721841) has the molecular formula C24H36N2O12 and a molecular weight of 544.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 140721841
• Molecular Formula: C24H36N2O12
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.23
• IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid
• SMILES: COC(=O)N(C)CCN(C)C(=O)OCc1ccc(OC(C)(C)C)cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H36N2O12/c1-24(2,3)38-14-8-7-13(12-35-23(33)26(5)10-9-25(4)22(32)34-6)15(11-14)36-21-18(29)16(27)17(28)19(37-21)20(30)31/h7-8,11,16-19,21,27-29H,9-10,12H2,1-6H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1
• InChIKey: KZDFYAVZYNQHFQ-DAZJWRSOSA-N
• XLogP: 0.40
• TPSA: 184.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid (CID 140721841) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid is COC(=O)N(C)CCN(C)C(=O)OCc1ccc(OC(C)(C)C)cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid?

The InChIKey is KZDFYAVZYNQHFQ-DAZJWRSOSA-N. The full InChI is InChI=1S/C24H36N2O12/c1-24(2,3)38-14-8-7-13(12-35-23(33)26(5)10-9-25(4)22(32)34-6)15(11-14)36-21-18(29)16(27)17(28)19(37-21)20(30)31/h7-8,11,16-19,21,27-29H,9-10,12H2,1-6H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid has a molecular weight of 544.55 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 140721841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).