2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid

C23H31N5O11 — CID 22659362

About 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid

2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 22659362) has the molecular formula C23H31N5O11 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 22659362
• Molecular Formula: C23H31N5O11
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H31N5O11/c24-13(10-17(25)30)20(35)28-16(9-11-1-3-12(29)4-2-11)22(37)26-14(5-7-18(31)32)21(36)27-15(23(38)39)6-8-19(33)34/h1-4,13-16,29H,5-10,24H2,(H2,25,30)(H,26,37)(H,27,36)(H,28,35)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: SEQXSJOFGDYSKV-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 288.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid (CID 22659362) is 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is SEQXSJOFGDYSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O11/c24-13(10-17(25)30)20(35)28-16(9-11-1-3-12(29)4-2-11)22(37)26-14(5-7-18(31)32)21(36)27-15(23(38)39)6-8-19(33)34/h1-4,13-16,29H,5-10,24H2,(H2,25,30)(H,26,37)(H,27,36)(H,28,35)(H,31,32)(H,33,34)(H,38,39).

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

2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 553.53 g/mol, XLogP of -2.59, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22659362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).