(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid

C26H42N4O6 — CID 11620392

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid (PubChem CID 11620392) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid
• PubChem CID: 11620392
• Molecular Formula: C26H42N4O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid
• SMILES: CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
• InChI: InChI=1S/C26H42N4O6/c1-6-8-10-17(4)21(36-26(35)23(27)16(3)7-2)14-22(31)30-20(13-19-11-9-12-28-15-19)24(32)29-18(5)25(33)34/h9,11-12,15-18,20-21,23H,6-8,10,13-14,27H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t16-,17-,18-,20-,21-,23+/m0/s1
• InChIKey: AYYHBAIXBGYZFD-SAOQIOORSA-N
• XLogP: 2.20
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid (CID 11620392) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid is CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid?

The InChIKey is AYYHBAIXBGYZFD-SAOQIOORSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-6-8-10-17(4)21(36-26(35)23(27)16(3)7-2)14-22(31)30-20(13-19-11-9-12-28-15-19)24(32)29-18(5)25(33)34/h9,11-12,15-18,20-21,23H,6-8,10,13-14,27H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)/t16-,17-,18-,20-,21-,23+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid has a molecular weight of 506.64 g/mol, XLogP of 2.20, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 11620392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).