2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C18H25N5O6S — CID 18255436

About 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18255436) has the molecular formula C18H25N5O6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18255436
• Molecular Formula: C18H25N5O6S
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H25N5O6S/c19-11(9-30)16(26)23-12(7-14(20)24)17(27)21-8-15(25)22-13(18(28)29)6-10-4-2-1-3-5-10/h1-5,11-13,30H,6-9,19H2,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)
• InChIKey: JUHWQPWTHTZNPK-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18255436) is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(=O)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is JUHWQPWTHTZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O6S/c19-11(9-30)16(26)23-12(7-14(20)24)17(27)21-8-15(25)22-13(18(28)29)6-10-4-2-1-3-5-10/h1-5,11-13,30H,6-9,19H2,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29).

What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 439.49 g/mol, XLogP of -2.47, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18255436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).