3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C20H28N4O8S — CID 18249555

About 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18249555) has the molecular formula C20H28N4O8S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18249555
• Molecular Formula: C20H28N4O8S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.16
• IUPAC Name: 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H28N4O8S/c1-33-7-6-14(23-16(26)10-22-18(29)13(21)9-17(27)28)19(30)24-15(20(31)32)8-11-2-4-12(25)5-3-11/h2-5,13-15,25H,6-10,21H2,1H3,(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32)
• InChIKey: FOXVDLFYZVQKFH-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18249555) is 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is FOXVDLFYZVQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O8S/c1-33-7-6-14(23-16(26)10-22-18(29)13(21)9-17(27)28)19(30)24-15(20(31)32)8-11-2-4-12(25)5-3-11/h2-5,13-15,25H,6-10,21H2,1H3,(H,22,29)(H,23,26)(H,24,30)(H,27,28)(H,31,32).

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

3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 484.53 g/mol, XLogP of -1.34, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).