2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

C21H31N5O9 — CID 19952714

About 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19952714) has the molecular formula C21H31N5O9 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 19952714
• Molecular Formula: C21H31N5O9
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.21
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H31N5O9/c1-10(28)17(21(34)35)26-20(33)15(9-27)25-19(32)14(6-7-16(23)30)24-18(31)13(22)8-11-2-4-12(29)5-3-11/h2-5,10,13-15,17,27-29H,6-9,22H2,1H3,(H2,23,30)(H,24,31)(H,25,32)(H,26,33)(H,34,35)
• InChIKey: QDGKJAYJEMSWPX-UHFFFAOYSA-N
• XLogP: -3.56
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 19952714) is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is QDGKJAYJEMSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O9/c1-10(28)17(21(34)35)26-20(33)15(9-27)25-19(32)14(6-7-16(23)30)24-18(31)13(22)8-11-2-4-12(29)5-3-11/h2-5,10,13-15,17,27-29H,6-9,22H2,1H3,(H2,23,30)(H,24,31)(H,25,32)(H,26,33)(H,34,35).

What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 497.51 g/mol, XLogP of -3.56, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19952714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).