3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C19H26N4O8 — CID 18747965

About 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18747965) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18747965
• Molecular Formula: C19H26N4O8
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.18
• IUPAC Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N4O8/c1-10(24)16(20)18(29)21-9-14(25)22-12(8-15(26)27)17(28)23-13(19(30)31)7-11-5-3-2-4-6-11/h2-6,10,12-13,16,24H,7-9,20H2,1H3,(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31)
• InChIKey: KRPHAWMMMJASRE-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18747965) is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is CC(O)C(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is KRPHAWMMMJASRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-10(24)16(20)18(29)21-9-14(25)22-12(8-15(26)27)17(28)23-13(19(30)31)7-11-5-3-2-4-6-11/h2-6,10,12-13,16,24H,7-9,20H2,1H3,(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31).

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

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 438.44 g/mol, XLogP of -2.42, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18747965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).