3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid

C17H29NO13 — CID 11134210

About 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid

3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid (PubChem CID 11134210) has the molecular formula C17H29NO13 and a molecular weight of 455.41 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid
• PubChem CID: 11134210
• Molecular Formula: C17H29NO13
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.16
• IUPAC Name: 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@]2(CNC(=O)CC(=O)O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C17H29NO13/c1-6-10(23)12(25)15(27)17(30-6,5-18-8(20)3-9(21)22)31-14-11(24)7(4-19)29-16(28-2)13(14)26/h6-7,10-16,19,23-27H,3-5H2,1-2H3,(H,18,20)(H,21,22)/t6-,7+,10+,11+,12+,13+,14-,15-,16-,17-/m0/s1
• InChIKey: SCGPROSZYGUSOR-FIHQKTRYSA-N
• XLogP: -4.75
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid (CID 11134210) is 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@]2(CNC(=O)CC(=O)O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid?

The InChIKey is SCGPROSZYGUSOR-FIHQKTRYSA-N. The full InChI is InChI=1S/C17H29NO13/c1-6-10(23)12(25)15(27)17(30-6,5-18-8(20)3-9(21)22)31-14-11(24)7(4-19)29-16(28-2)13(14)26/h6-7,10-16,19,23-27H,3-5H2,1-2H3,(H,18,20)(H,21,22)/t6-,7+,10+,11+,12+,13+,14-,15-,16-,17-/m0/s1.

What are the key properties of 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid?

3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid has a molecular weight of 455.41 g/mol, XLogP of -4.75, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 11134210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).