2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H30N6O7S — CID 18260927

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18260927) has the molecular formula C22H30N6O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18260927
• Molecular Formula: C22H30N6O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CS)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H30N6O7S/c1-10(29)18(28-19(31)13(23)9-36)21(33)26-15(7-17(24)30)20(32)27-16(22(34)35)6-11-8-25-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,18,25,29,36H,6-7,9,23H2,1H3,(H2,24,30)(H,26,33)(H,27,32)(H,28,31)(H,34,35)
• InChIKey: XPRUTUPQFATNRG-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 229.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	-2.24
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-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18260927) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(NC(=O)C(N)CS)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is XPRUTUPQFATNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O7S/c1-10(29)18(28-19(31)13(23)9-36)21(33)26-15(7-17(24)30)20(32)27-16(22(34)35)6-11-8-25-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,18,25,29,36H,6-7,9,23H2,1H3,(H2,24,30)(H,26,33)(H,27,32)(H,28,31)(H,34,35).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 522.58 g/mol, XLogP of -2.24, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18260927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).