(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid

C18H26N2O12 — CID 54504694

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

(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid (PubChem CID 54504694) has the molecular formula C18H26N2O12 and a molecular weight of 462.41 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
• PubChem CID: 54504694
• Molecular Formula: C18H26N2O12
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.15
• IUPAC Name: (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](N)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H26N2O12/c1-7(21)28-6-12-14(29-8(2)22)15(30-9(3)23)16(31-10(4)24)17(32-12)20-13(25)5-11(19)18(26)27/h11-12,14-17H,5-6,19H2,1-4H3,(H,20,25)(H,26,27)/t11-,12+,14+,15-,16+,17+/m0/s1
• InChIKey: YEWCXCCLSDOCBO-HJIDVSFMSA-N
• XLogP: -2.01
• TPSA: 206.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid (CID 54504694) is (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid.

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

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

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

The InChIKey is YEWCXCCLSDOCBO-HJIDVSFMSA-N. The full InChI is InChI=1S/C18H26N2O12/c1-7(21)28-6-12-14(29-8(2)22)15(30-9(3)23)16(31-10(4)24)17(32-12)20-13(25)5-11(19)18(26)27/h11-12,14-17H,5-6,19H2,1-4H3,(H,20,25)(H,26,27)/t11-,12+,14+,15-,16+,17+/m0/s1.

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

(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid has a molecular weight of 462.41 g/mol, XLogP of -2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid is sourced from PubChem (CID 54504694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).