3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C20H27N5O9 — CID 18249266

About 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249266) has the molecular formula C20H27N5O9 and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18249266
• Molecular Formula: C20H27N5O9
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.18
• IUPAC Name: 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H27N5O9/c21-12(8-16(28)29)18(32)24-13(5-6-15(22)27)20(34)25-14(19(33)23-9-17(30)31)7-10-1-3-11(26)4-2-10/h1-4,12-14,26H,5-9,21H2,(H2,22,27)(H,23,33)(H,24,32)(H,25,34)(H,28,29)(H,30,31)
• InChIKey: YYTCICRDHYGDDQ-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18249266) is 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YYTCICRDHYGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O9/c21-12(8-16(28)29)18(32)24-13(5-6-15(22)27)20(34)25-14(19(33)23-9-17(30)31)7-10-1-3-11(26)4-2-10/h1-4,12-14,26H,5-9,21H2,(H2,22,27)(H,23,33)(H,24,32)(H,25,34)(H,28,29)(H,30,31).

What are the key properties of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 481.46 g/mol, XLogP of -2.83, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).