2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C17H24N4O6S — CID 18235463

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18235463) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18235463
• Molecular Formula: C17H24N4O6S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C17H24N4O6S/c1-9(18)15(24)19-7-14(23)20-13(8-28)16(25)21-12(17(26)27)6-10-2-4-11(22)5-3-10/h2-5,9,12-13,22,28H,6-8,18H2,1H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)
• InChIKey: JRWMMZHLAMHKDI-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	7
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-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18235463) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is JRWMMZHLAMHKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-9(18)15(24)19-7-14(23)20-13(8-28)16(25)21-12(17(26)27)6-10-2-4-11(22)5-3-10/h2-5,9,12-13,22,28H,6-8,18H2,1H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 412.47 g/mol, XLogP of -1.62, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).