2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C20H29N5O7S — CID 18260604

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18260604) has the molecular formula C20H29N5O7S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18260604
• Molecular Formula: C20H29N5O7S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H29N5O7S/c21-12(10-33)17(28)25-15(9-26)19(30)23-13(6-7-16(22)27)18(29)24-14(20(31)32)8-11-4-2-1-3-5-11/h1-5,12-15,26,33H,6-10,21H2,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32)
• InChIKey: NRWTVJUEFWPSTO-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	-2.72
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-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18260604) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NRWTVJUEFWPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O7S/c21-12(10-33)17(28)25-15(9-26)19(30)23-13(6-7-16(22)27)18(29)24-14(20(31)32)8-11-4-2-1-3-5-11/h1-5,12-15,26,33H,6-10,21H2,(H2,22,27)(H,23,30)(H,24,29)(H,25,28)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 483.55 g/mol, XLogP of -2.72, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18260604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).