2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid

C21H27N5O7S — CID 18261415

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18261415) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 18261415
• Molecular Formula: C21H27N5O7S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H27N5O7S/c22-13(10-34)19(30)26-16(7-11-8-23-14-4-2-1-3-12(11)14)20(31)24-9-17(27)25-15(21(32)33)5-6-18(28)29/h1-4,8,13,15-16,23,34H,5-7,9-10,22H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33)
• InChIKey: KLDGWIXAEWJMES-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	8
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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 18261415) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid.

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

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

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

The InChIKey is KLDGWIXAEWJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c22-13(10-34)19(30)26-16(7-11-8-23-14-4-2-1-3-12(11)14)20(31)24-9-17(27)25-15(21(32)33)5-6-18(28)29/h1-4,8,13,15-16,23,34H,5-7,9-10,22H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29)(H,32,33).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 493.54 g/mol, XLogP of -1.00, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18261415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).