1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C14H24N4O6S — CID 18491130

About 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18491130) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18491130
• Molecular Formula: C14H24N4O6S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.14
• IUPAC Name: 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C14H24N4O6S/c1-7(19)11(17-10(20)5-15)12(21)16-8(6-25)13(22)18-4-2-3-9(18)14(23)24/h7-9,11,19,25H,2-6,15H2,1H3,(H,16,21)(H,17,20)(H,23,24)
• InChIKey: BLEUAVCWERIVKZ-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 162.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	6
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 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18491130) is 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)CN)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BLEUAVCWERIVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O6S/c1-7(19)11(17-10(20)5-15)12(21)16-8(6-25)13(22)18-4-2-3-9(18)14(23)24/h7-9,11,19,25H,2-6,15H2,1H3,(H,16,21)(H,17,20)(H,23,24).

What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of -2.70, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).