(2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C19H30N4O9S2 — CID 11562691

About (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11562691) has the molecular formula C19H30N4O9S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11562691
• Molecular Formula: C19H30N4O9S2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.15
• IUPAC Name: (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C19H30N4O9S2/c1-10(17(28)23-6-2-3-13(23)19(31)32)8-33-34-9-12(16(27)21-7-15(25)26)22-14(24)5-4-11(20)18(29)30/h10-13H,2-9,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,29,30)(H,31,32)/t10-,11?,12?,13-/m1/s1
• InChIKey: ABXMIPKFZOMOAI-IKWCTNDRSA-N
• XLogP: -1.04
• TPSA: 216.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 11562691) is (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ABXMIPKFZOMOAI-IKWCTNDRSA-N. The full InChI is InChI=1S/C19H30N4O9S2/c1-10(17(28)23-6-2-3-13(23)19(31)32)8-33-34-9-12(16(27)21-7-15(25)26)22-14(24)5-4-11(20)18(29)30/h10-13H,2-9,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,29,30)(H,31,32)/t10-,11?,12?,13-/m1/s1.

What are the key properties of (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 522.60 g/mol, XLogP of -1.04, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11562691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).