3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C20H25N5O7S — CID 18261337

About 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18261337) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 18261337
• Molecular Formula: C20H25N5O7S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H25N5O7S/c21-12(9-33)18(30)24-14(5-10-7-22-13-4-2-1-3-11(10)13)20(32)25-15(6-16(26)27)19(31)23-8-17(28)29/h1-4,7,12,14-15,22,33H,5-6,8-9,21H2,(H,23,31)(H,24,30)(H,25,32)(H,26,27)(H,28,29)
• InChIKey: SBRGNIYIJANWIT-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	-1.39
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 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18261337) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is SBRGNIYIJANWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7S/c21-12(9-33)18(30)24-14(5-10-7-22-13-4-2-1-3-11(10)13)20(32)25-15(6-16(26)27)19(31)23-8-17(28)29/h1-4,7,12,14-15,22,33H,5-6,8-9,21H2,(H,23,31)(H,24,30)(H,25,32)(H,26,27)(H,28,29).

What are the key properties of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 479.52 g/mol, XLogP of -1.39, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18261337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).