2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid

C19H26N2O13S — CID 18637494

About 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid

2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid (PubChem CID 18637494) has the molecular formula C19H26N2O13S and a molecular weight of 522.49 g/mol. Its IUPAC name is 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
• PubChem CID: 18637494
• Molecular Formula: C19H26N2O13S
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.12
• IUPAC Name: 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
• SMILES: CC(=O)OC[C@H]1OC(NC(=S)N(CC(=O)O)CC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H26N2O13S/c1-8(22)30-7-12-15(31-9(2)23)16(32-10(3)24)17(33-11(4)25)18(34-12)20-19(35)21(5-13(26)27)6-14(28)29/h12,15-18H,5-7H2,1-4H3,(H,20,35)(H,26,27)(H,28,29)/t12-,15+,16+,17-,18?/m1/s1
• InChIKey: FXQIGKLPCCNTFU-ALULZMFBSA-N
• XLogP: -1.58
• TPSA: 204.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid (CID 18637494) is 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid is CC(=O)OC[C@H]1OC(NC(=S)N(CC(=O)O)CC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid?

The InChIKey is FXQIGKLPCCNTFU-ALULZMFBSA-N. The full InChI is InChI=1S/C19H26N2O13S/c1-8(22)30-7-12-15(31-9(2)23)16(32-10(3)24)17(33-11(4)25)18(34-12)20-19(35)21(5-13(26)27)6-14(28)29/h12,15-18H,5-7H2,1-4H3,(H,20,35)(H,26,27)(H,28,29)/t12-,15+,16+,17-,18?/m1/s1.

What are the key properties of 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid?

2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid has a molecular weight of 522.49 g/mol, XLogP of -1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid is sourced from PubChem (CID 18637494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).