2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C21H29N5O7S — CID 19948516

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19948516) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19948516
• Molecular Formula: C21H29N5O7S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C21H29N5O7S/c1-10(28)17(20(31)25-16(9-34)19(30)24-15(8-27)21(32)33)26-18(29)13(22)6-11-7-23-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-17,23,27-28,34H,6,8-9,22H2,1H3,(H,24,30)(H,25,31)(H,26,29)(H,32,33)
• InChIKey: CUYJPXPVAPHTDY-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 206.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	9
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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 19948516) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is CUYJPXPVAPHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-10(28)17(20(31)25-16(9-34)19(30)24-15(8-27)21(32)33)26-18(29)13(22)6-11-7-23-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-17,23,27-28,34H,6,8-9,22H2,1H3,(H,24,30)(H,25,31)(H,26,29)(H,32,33).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 495.56 g/mol, XLogP of -2.12, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19948516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).