(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid

C20H38N4O10 — CID 126481426

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 126481426) 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-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 126481426
• Molecular Formula: C20H38N4O10
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNCC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C20H38N4O10/c1-10(17(29)24-11(2)19(31)32)23-18(30)12(21)5-3-4-7-22-8-6-20(33)16(28)15(27)14(26)13(9-25)34-20/h10-16,22,25-28,33H,3-9,21H2,1-2H3,(H,23,30)(H,24,29)(H,31,32)/t10-,11-,12-,13+,14-,15-,16+,20-/m0/s1
• InChIKey: ULDCYSKYELZCEB-YCPKAQLZSA-N
• XLogP: -4.28
• TPSA: 243.93 Ų
• H-Bond Donors: 10
• 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	-4.28
H-Bond Donors ≤ 5	10
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-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid (CID 126481426) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNCC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.

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

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

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 494.54 g/mol, XLogP of -4.28, 14 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[2-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]hexanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 126481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).