3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C17H22N4O8 — CID 18487595

About 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18487595) has the molecular formula C17H22N4O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18487595
• Molecular Formula: C17H22N4O8
• Molecular Weight: 410.38 g/mol
• Exact Mass: 410.14
• IUPAC Name: 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C17H22N4O8/c18-7-13(23)19-8-14(24)20-11(6-15(25)26)16(27)21-12(17(28)29)5-9-1-3-10(22)4-2-9/h1-4,11-12,22H,5-8,18H2,(H,19,23)(H,20,24)(H,21,27)(H,25,26)(H,28,29)
• InChIKey: VBSXJHVQMFIZPC-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.38
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18487595) is 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is VBSXJHVQMFIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O8/c18-7-13(23)19-8-14(24)20-11(6-15(25)26)16(27)21-12(17(28)29)5-9-1-3-10(22)4-2-9/h1-4,11-12,22H,5-8,18H2,(H,19,23)(H,20,24)(H,21,27)(H,25,26)(H,28,29).

What are the key properties of 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 410.38 g/mol, XLogP of -2.46, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18487595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).