2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C22H32N6O8 — CID 18454932

About 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18454932) has the molecular formula C22H32N6O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18454932
• Molecular Formula: C22H32N6O8
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H32N6O8/c1-12(25-18(31)10-23)19(32)28-16(11-29)21(34)26-14(7-8-17(24)30)20(33)27-15(22(35)36)9-13-5-3-2-4-6-13/h2-6,12,14-16,29H,7-11,23H2,1H3,(H2,24,30)(H,25,31)(H,26,34)(H,27,33)(H,28,32)(H,35,36)
• InChIKey: QSJSXWAPBKLWMD-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18454932) is 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CC(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QSJSXWAPBKLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O8/c1-12(25-18(31)10-23)19(32)28-16(11-29)21(34)26-14(7-8-17(24)30)20(33)27-15(22(35)36)9-13-5-3-2-4-6-13/h2-6,12,14-16,29H,7-11,23H2,1H3,(H2,24,30)(H,25,31)(H,26,34)(H,27,33)(H,28,32)(H,35,36).

What are the key properties of 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 508.53 g/mol, XLogP of -3.51, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18454932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).