(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid

C11H20N2O8 — CID 90830548

About (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid

(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid (PubChem CID 90830548) has the molecular formula C11H20N2O8 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid
• PubChem CID: 90830548
• Molecular Formula: C11H20N2O8
• Molecular Weight: 308.29 g/mol
• Exact Mass: 308.12
• IUPAC Name: (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid
• SMILES: CC(=O)N(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@@H](CO)C(=O)O
• InChI: InChI=1S/C11H20N2O8/c1-4(16)13(5(2-14)11(19)20)10-7(12)9(18)8(17)6(3-15)21-10/h5-10,14-15,17-18H,2-3,12H2,1H3,(H,19,20)/t5-,6+,7+,8-,9+,10?/m0/s1
• InChIKey: NMXCPHMFZWXYGP-YELCUQAHSA-N
• XLogP: -3.95
• TPSA: 173.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.29
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid (CID 90830548) is (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid is CC(=O)N(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid?

The InChIKey is NMXCPHMFZWXYGP-YELCUQAHSA-N. The full InChI is InChI=1S/C11H20N2O8/c1-4(16)13(5(2-14)11(19)20)10-7(12)9(18)8(17)6(3-15)21-10/h5-10,14-15,17-18H,2-3,12H2,1H3,(H,19,20)/t5-,6+,7+,8-,9+,10?/m0/s1.

What are the key properties of (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid?

(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid has a molecular weight of 308.29 g/mol, XLogP of -3.95, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 90830548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).