(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid

C20H38N4O10 — CID 144923459

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 144923459) has the molecular formula C20H38N4O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 144923459
• Molecular Formula: C20H38N4O10
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1(O)CCNCCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C20H38N4O10/c1-10(17(28)24-11(2)19(30)31)23-18(29)12(21)5-4-7-22-8-6-20(32)16(33-3)15(27)14(26)13(9-25)34-20/h10-16,22,25-27,32H,4-9,21H2,1-3H3,(H,23,29)(H,24,28)(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,20?/m0/s1
• InChIKey: BOTHMEFOPWRYLM-PLVCNRJTSA-N
• XLogP: -4.02
• TPSA: 232.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid (CID 144923459) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid is CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1(O)CCNCCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is BOTHMEFOPWRYLM-PLVCNRJTSA-N. The full InChI is InChI=1S/C20H38N4O10/c1-10(17(28)24-11(2)19(30)31)23-18(29)12(21)5-4-7-22-8-6-20(32)16(33-3)15(27)14(26)13(9-25)34-20/h10-16,22,25-27,32H,4-9,21H2,1-3H3,(H,23,29)(H,24,28)(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,20?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 494.54 g/mol, XLogP of -4.02, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]ethylamino]pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 144923459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).