(2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid

C21H38N2O10 — CID 161331630

About (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid

(2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid (PubChem CID 161331630) has the molecular formula C21H38N2O10 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid
• PubChem CID: 161331630
• Molecular Formula: C21H38N2O10
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.25
• IUPAC Name: (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid
• SMILES: C[C@H](CC(=O)[C@@H](N)CCCCCCC1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C21H38N2O10/c1-11(19(29)23-12(2)20(30)31)9-14(25)13(22)7-5-3-4-6-8-21(32)18(28)17(27)16(26)15(10-24)33-21/h11-13,15-18,24,26-28,32H,3-10,22H2,1-2H3,(H,23,29)(H,30,31)/t11-,12+,13+,15-,16+,17+,18-,21?/m1/s1
• InChIKey: AJURBMONEMHZDJ-PIILEALXSA-N
• XLogP: -2.00
• TPSA: 219.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid (CID 161331630) is (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid is C[C@H](CC(=O)[C@@H](N)CCCCCCC1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid?

The InChIKey is AJURBMONEMHZDJ-PIILEALXSA-N. The full InChI is InChI=1S/C21H38N2O10/c1-11(19(29)23-12(2)20(30)31)9-14(25)13(22)7-5-3-4-6-8-21(32)18(28)17(27)16(26)15(10-24)33-21/h11-13,15-18,24,26-28,32H,3-10,22H2,1-2H3,(H,23,29)(H,30,31)/t11-,12+,13+,15-,16+,17+,18-,21?/m1/s1.

What are the key properties of (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid?

(2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid has a molecular weight of 478.54 g/mol, XLogP of -2.00, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,5S)-5-amino-2-methyl-4-oxo-11-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]undecanoyl]amino]propanoic acid is sourced from PubChem (CID 161331630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).