2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C19H28N4O7S — CID 18746968

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18746968) has the molecular formula C19H28N4O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18746968
• Molecular Formula: C19H28N4O7S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H28N4O7S/c1-10(25)15(20)18(28)23-14(9-31)17(27)21-12(7-11-5-3-2-4-6-11)16(26)22-13(8-24)19(29)30/h2-6,10,12-15,24-25,31H,7-9,20H2,1H3,(H,21,27)(H,22,26)(H,23,28)(H,29,30)
• InChIKey: YAYFCTLSPSROBX-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
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-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 18746968) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(N)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)O.

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

The InChIKey is YAYFCTLSPSROBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S/c1-10(25)15(20)18(28)23-14(9-31)17(27)21-12(7-11-5-3-2-4-6-11)16(26)22-13(8-24)19(29)30/h2-6,10,12-15,24-25,31H,7-9,20H2,1H3,(H,21,27)(H,22,26)(H,23,28)(H,29,30).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 456.52 g/mol, XLogP of -2.60, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18746968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).