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

C21H31N5O8 — CID 18239861

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

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18239861) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18239861
• Molecular Formula: C21H31N5O8
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C21H31N5O8/c1-10(22)18(30)25-15(9-12-3-5-13(28)6-4-12)20(32)24-14(7-8-16(23)29)19(31)26-17(11(2)27)21(33)34/h3-6,10-11,14-15,17,27-28H,7-9,22H2,1-2H3,(H2,23,29)(H,24,32)(H,25,30)(H,26,31)(H,33,34)
• InChIKey: CMJBZVPFYCGABC-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-2.53
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-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 18239861) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is CMJBZVPFYCGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/c1-10(22)18(30)25-15(9-12-3-5-13(28)6-4-12)20(32)24-14(7-8-16(23)29)19(31)26-17(11(2)27)21(33)34/h3-6,10-11,14-15,17,27-28H,7-9,22H2,1-2H3,(H2,23,29)(H,24,32)(H,25,30)(H,26,31)(H,33,34).

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

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 481.51 g/mol, XLogP of -2.53, 13 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-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18239861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).