2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C19H25N5O5S — CID 18219879

About 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18219879) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18219879
• Molecular Formula: C19H25N5O5S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.16
• IUPAC Name: 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C19H25N5O5S/c20-12(9-30)17(26)23-14(5-6-16(21)25)18(27)24-15(19(28)29)7-10-8-22-13-4-2-1-3-11(10)13/h1-4,8,12,14-15,22,30H,5-7,9,20H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)
• InChIKey: AVFGSUXQKHIQJS-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 180.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18219879) is 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is AVFGSUXQKHIQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S/c20-12(9-30)17(26)23-14(5-6-16(21)25)18(27)24-15(19(28)29)7-10-8-22-13-4-2-1-3-11(10)13/h1-4,8,12,14-15,22,30H,5-7,9,20H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29).

What are the key properties of 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 435.51 g/mol, XLogP of -0.71, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18219879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).