4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C21H29N5O9 — CID 22657341

About 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 22657341) has the molecular formula C21H29N5O9 and a molecular weight of 495.49 g/mol. Its IUPAC name is 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22657341
• Molecular Formula: C21H29N5O9
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.20
• IUPAC Name: 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H29N5O9/c1-10(27)17(21(34)35)26-20(33)14(9-16(29)30)25-19(32)13(7-11-5-3-2-4-6-11)24-18(31)12(22)8-15(23)28/h2-6,10,12-14,17,27H,7-9,22H2,1H3,(H2,23,28)(H,24,31)(H,25,32)(H,26,33)(H,29,30)(H,34,35)
• InChIKey: UBSMVJPAYLYRKG-UHFFFAOYSA-N
• XLogP: -3.17
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 22657341) is 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is UBSMVJPAYLYRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O9/c1-10(27)17(21(34)35)26-20(33)14(9-16(29)30)25-19(32)13(7-11-5-3-2-4-6-11)24-18(31)12(22)8-15(23)28/h2-6,10,12-14,17,27H,7-9,22H2,1H3,(H2,23,28)(H,24,31)(H,25,32)(H,26,33)(H,29,30)(H,34,35).

What are the key properties of 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 495.49 g/mol, XLogP of -3.17, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22657341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).