2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C14H23N5O6S — CID 18490288

About 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18490288) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18490288
• Molecular Formula: C14H23N5O6S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.14
• IUPAC Name: 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCC(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H23N5O6S/c15-5-11(21)19-3-1-2-9(19)13(23)17-7(4-10(16)20)12(22)18-8(6-26)14(24)25/h7-9,26H,1-6,15H2,(H2,16,20)(H,17,23)(H,18,22)(H,24,25)
• InChIKey: IULXEIAKFMQVSI-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	-3.20
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 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18490288) is 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NCC(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IULXEIAKFMQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O6S/c15-5-11(21)19-3-1-2-9(19)13(23)17-7(4-10(16)20)12(22)18-8(6-26)14(24)25/h7-9,26H,1-6,15H2,(H2,16,20)(H,17,23)(H,18,22)(H,24,25).

What are the key properties of 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 389.43 g/mol, XLogP of -3.20, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).