3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C26H32N4O9 — CID 19951538

About 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19951538) has the molecular formula C26H32N4O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 19951538
• Molecular Formula: C26H32N4O9
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H32N4O9/c1-14(31)22(25(37)29-20(26(38)39)12-15-5-3-2-4-6-15)30-24(36)19(13-21(33)34)28-23(35)18(27)11-16-7-9-17(32)10-8-16/h2-10,14,18-20,22,31-32H,11-13,27H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39)
• InChIKey: SOOASIIHUWLEQM-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 19951538) is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is SOOASIIHUWLEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O9/c1-14(31)22(25(37)29-20(26(38)39)12-15-5-3-2-4-6-15)30-24(36)19(13-21(33)34)28-23(35)18(27)11-16-7-9-17(32)10-8-16/h2-10,14,18-20,22,31-32H,11-13,27H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39).

What are the key properties of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 544.56 g/mol, XLogP of -1.10, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).