2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C20H27N5O6S — CID 18260488

About 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18260488) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18260488
• Molecular Formula: C20H27N5O6S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.17
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C20H27N5O6S/c1-10(23-19(29)16(8-26)25-18(28)13(21)9-32)17(27)24-15(20(30)31)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-16,22,26,32H,6,8-9,21H2,1H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: OVIKZVGXCFRBGA-UHFFFAOYSA-N
• XLogP: -1.48
• TPSA: 186.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	-1.48
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-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18260488) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is OVIKZVGXCFRBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-10(23-19(29)16(8-26)25-18(28)13(21)9-32)17(27)24-15(20(30)31)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-16,22,26,32H,6,8-9,21H2,1H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 465.53 g/mol, XLogP of -1.48, 11 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-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18260488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).