2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C17H24N4O6S — CID 18260738

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 18260738) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 18260738
• Molecular Formula: C17H24N4O6S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: NC(CS)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H24N4O6S/c18-11(9-28)15(25)21-13(8-22)17(27)20-12(16(26)19-7-14(23)24)6-10-4-2-1-3-5-10/h1-5,11-13,22,28H,6-9,18H2,(H,19,26)(H,20,27)(H,21,25)(H,23,24)
• InChIKey: UITZBEUARJKYHP-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	-2.35
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-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 18260738) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is NC(CS)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is UITZBEUARJKYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6S/c18-11(9-28)15(25)21-13(8-22)17(27)20-12(16(26)19-7-14(23)24)6-10-4-2-1-3-5-10/h1-5,11-13,22,28H,6-9,18H2,(H,19,26)(H,20,27)(H,21,25)(H,23,24).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 412.47 g/mol, XLogP of -2.35, 11 rotatable bonds, 7 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]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18260738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).