4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid

C19H25N5O9 — CID 19952858

About 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 19952858) has the molecular formula C19H25N5O9 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19952858
• Molecular Formula: C19H25N5O9
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C19H25N5O9/c20-11(5-9-1-3-10(25)4-2-9)17(30)22-8-15(27)23-12(7-16(28)29)18(31)24-13(19(32)33)6-14(21)26/h1-4,11-13,25H,5-8,20H2,(H2,21,26)(H,22,30)(H,23,27)(H,24,31)(H,28,29)(H,32,33)
• InChIKey: GDIBKBGZXNITJV-UHFFFAOYSA-N
• XLogP: -3.22
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (CID 19952858) is 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GDIBKBGZXNITJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O9/c20-11(5-9-1-3-10(25)4-2-9)17(30)22-8-15(27)23-12(7-16(28)29)18(31)24-13(19(32)33)6-14(21)26/h1-4,11-13,25H,5-8,20H2,(H2,21,26)(H,22,30)(H,23,27)(H,24,31)(H,28,29)(H,32,33).

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 467.44 g/mol, XLogP of -3.22, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19952858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).