2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C39H53N7O14 — CID 22259633

About 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 22259633) has the molecular formula C39H53N7O14 and a molecular weight of 843.89 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 22259633
• Molecular Formula: C39H53N7O14
• Molecular Weight: 843.89 g/mol
• Exact Mass: 843.37
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C39H53N7O14/c1-19(2)31(37(57)44-28(39(59)60)18-30(51)52)45-36(56)27(17-23-10-12-24(48)13-11-23)42-35(55)26(16-22-8-6-5-7-9-22)43-38(58)32(21(4)47)46-34(54)25(14-15-29(49)50)41-33(53)20(3)40/h5-13,19-21,25-28,31-32,47-48H,14-18,40H2,1-4H3,(H,41,53)(H,42,55)(H,43,58)(H,44,57)(H,45,56)(H,46,54)(H,49,50)(H,51,52)(H,59,60)
• InChIKey: FJGDWHOYHQTLHI-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 352.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.89
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 22259633) is 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)C(C)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The InChIKey is FJGDWHOYHQTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O14/c1-19(2)31(37(57)44-28(39(59)60)18-30(51)52)45-36(56)27(17-23-10-12-24(48)13-11-23)42-35(55)26(16-22-8-6-5-7-9-22)43-38(58)32(21(4)47)46-34(54)25(14-15-29(49)50)41-33(53)20(3)40/h5-13,19-21,25-28,31-32,47-48H,14-18,40H2,1-4H3,(H,41,53)(H,42,55)(H,43,58)(H,44,57)(H,45,56)(H,46,54)(H,49,50)(H,51,52)(H,59,60).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 843.89 g/mol, XLogP of -2.11, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22259633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).