2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C26H31N5O6 — CID 18742319

About 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18742319) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18742319
• Molecular Formula: C26H31N5O6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H31N5O6/c1-15(23(33)31-22(26(36)37)12-17-13-28-20-10-6-5-9-18(17)20)29-25(35)21(30-24(34)19(27)14-32)11-16-7-3-2-4-8-16/h2-10,13,15,19,21-22,28,32H,11-12,14,27H2,1H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)
• InChIKey: JCBZMRVIMHZRMS-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18742319) is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is JCBZMRVIMHZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-15(23(33)31-22(26(36)37)12-17-13-28-20-10-6-5-9-18(17)20)29-25(35)21(30-24(34)19(27)14-32)11-16-7-3-2-4-8-16/h2-10,13,15,19,21-22,28,32H,11-12,14,27H2,1H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37).

What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 509.56 g/mol, XLogP of -0.17, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18742319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).