4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C23H33N5O9S — CID 18478223

About 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478223) has the molecular formula C23H33N5O9S and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18478223
• Molecular Formula: C23H33N5O9S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.20
• IUPAC Name: 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H33N5O9S/c1-38-9-8-15(21(34)28-17(23(36)37)10-12-2-4-13(29)5-3-12)26-22(35)16(11-19(31)32)27-20(33)14(24)6-7-18(25)30/h2-5,14-17,29H,6-11,24H2,1H3,(H2,25,30)(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: MTRISLTXKOKARK-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18478223) is 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is MTRISLTXKOKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O9S/c1-38-9-8-15(21(34)28-17(23(36)37)10-12-2-4-13(29)5-3-12)26-22(35)16(11-19(31)32)27-20(33)14(24)6-7-18(25)30/h2-5,14-17,29H,6-11,24H2,1H3,(H2,25,30)(H,26,35)(H,27,33)(H,28,34)(H,31,32)(H,36,37).

What are the key properties of 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 555.61 g/mol, XLogP of -1.71, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).