2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C22H31N5O10 — CID 19941379

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 19941379) has the molecular formula C22H31N5O10 and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• PubChem CID: 19941379
• Molecular Formula: C22H31N5O10
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31N5O10/c1-10(28)18(24)21(35)26-14(8-11-2-4-12(29)5-3-11)20(34)25-13(6-7-16(23)30)19(33)27-15(22(36)37)9-17(31)32/h2-5,10,13-15,18,28-29H,6-9,24H2,1H3,(H2,23,30)(H,25,34)(H,26,35)(H,27,33)(H,31,32)(H,36,37)
• InChIKey: XZLFSOWCXVYXQW-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 19941379) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is XZLFSOWCXVYXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O10/c1-10(28)18(24)21(35)26-14(8-11-2-4-12(29)5-3-11)20(34)25-13(6-7-16(23)30)19(33)27-15(22(36)37)9-17(31)32/h2-5,10,13-15,18,28-29H,6-9,24H2,1H3,(H2,23,30)(H,25,34)(H,26,35)(H,27,33)(H,31,32)(H,36,37).

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

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 525.52 g/mol, XLogP of -3.08, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 19941379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).