2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid

C25H37N5O9 — CID 18484063

About 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid

2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid (PubChem CID 18484063) has the molecular formula C25H37N5O9 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18484063
• Molecular Formula: C25H37N5O9
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H37N5O9/c1-3-13(2)21(25(38)39)30-23(36)17(9-11-20(33)34)28-24(37)18(12-14-4-6-15(31)7-5-14)29-22(35)16(26)8-10-19(27)32/h4-7,13,16-18,21,31H,3,8-12,26H2,1-2H3,(H2,27,32)(H,28,37)(H,29,35)(H,30,36)(H,33,34)(H,38,39)
• InChIKey: HGXKHXCUISTEBA-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid (CID 18484063) is 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

The InChIKey is HGXKHXCUISTEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O9/c1-3-13(2)21(25(38)39)30-23(36)17(9-11-20(33)34)28-24(37)18(12-14-4-6-15(31)7-5-14)29-22(35)16(26)8-10-19(27)32/h4-7,13,16-18,21,31H,3,8-12,26H2,1-2H3,(H2,27,32)(H,28,37)(H,29,35)(H,30,36)(H,33,34)(H,38,39).

What are the key properties of 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid?

2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid has a molecular weight of 551.60 g/mol, XLogP of -1.02, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18484063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).