2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C18H23N5O5S — CID 18487834

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18487834) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18487834
• Molecular Formula: C18H23N5O5S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.14
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H23N5O5S/c19-6-15(24)21-8-16(25)22-13(17(26)23-14(9-29)18(27)28)5-10-7-20-12-4-2-1-3-11(10)12/h1-4,7,13-14,20,29H,5-6,8-9,19H2,(H,21,24)(H,22,25)(H,23,26)(H,27,28)
• InChIKey: DSJNWOMPKUMHQF-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	-1.23
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-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18487834) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is DSJNWOMPKUMHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c19-6-15(24)21-8-16(25)22-13(17(26)23-14(9-29)18(27)28)5-10-7-20-12-4-2-1-3-11(10)12/h1-4,7,13-14,20,29H,5-6,8-9,19H2,(H,21,24)(H,22,25)(H,23,26)(H,27,28).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 421.48 g/mol, XLogP of -1.23, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18487834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).