2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C14H24N4O6S — CID 18746980

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18746980) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 18746980
• Molecular Formula: C14H24N4O6S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.14
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)O
• InChI: InChI=1S/C14H24N4O6S/c1-7(19)11(15)13(23)17-8(6-25)14(24)18-4-2-3-9(18)12(22)16-5-10(20)21/h7-9,11,19,25H,2-6,15H2,1H3,(H,16,22)(H,17,23)(H,20,21)
• InChIKey: GTQKDQNMUSQDTM-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 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18746980) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(O)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)O.

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

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

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

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic 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 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18746980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).