2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C20H27N5O8S — CID 22657348

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 22657348) has the molecular formula C20H27N5O8S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 22657348
• Molecular Formula: C20H27N5O8S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H27N5O8S/c21-11(7-15(22)26)17(29)23-12(6-10-4-2-1-3-5-10)18(30)25-14(9-34)19(31)24-13(20(32)33)8-16(27)28/h1-5,11-14,34H,6-9,21H2,(H2,22,26)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: WFYQLIDKDWFDGR-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 231.01 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	497.53
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 22657348) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The InChIKey is WFYQLIDKDWFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O8S/c21-11(7-15(22)26)17(29)23-12(6-10-4-2-1-3-5-10)18(30)25-14(9-34)19(31)24-13(20(32)33)8-16(27)28/h1-5,11-14,34H,6-9,21H2,(H2,22,26)(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 497.53 g/mol, XLogP of -2.62, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22657348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).