(2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid

C41H81N3O7 — CID 70386842

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

(2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 70386842) has the molecular formula C41H81N3O7 and a molecular weight of 728.11 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid
• PubChem CID: 70386842
• Molecular Formula: C41H81N3O7
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.61
• IUPAC Name: (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(N[C@](N)(C(=O)O)C(C)C)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C41H81N3O7/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44(37(47)30-28-26-24-22-14-12-10-8-6-2)40(43-41(42,34(3)4)39(49)50)32-35(46)38(48)36(33-45)51-40/h34-36,38,43,45-46,48H,5-33,42H2,1-4H3,(H,49,50)/t35-,36-,38+,40+,41+/m1/s1
• InChIKey: LAEHSKLTXVLROX-VTQUCEJKSA-N
• XLogP: 8.14
• TPSA: 165.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid (CID 70386842) is (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(N[C@](N)(C(=O)O)C(C)C)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

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

The InChIKey is LAEHSKLTXVLROX-VTQUCEJKSA-N. The full InChI is InChI=1S/C41H81N3O7/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44(37(47)30-28-26-24-22-14-12-10-8-6-2)40(43-41(42,34(3)4)39(49)50)32-35(46)38(48)36(33-45)51-40/h34-36,38,43,45-46,48H,5-33,42H2,1-4H3,(H,49,50)/t35-,36-,38+,40+,41+/m1/s1.

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

(2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 728.11 g/mol, XLogP of 8.14, 33 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[[(2S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70386842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).