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

C19H30N4O9S2 — CID 88749592

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

1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88749592) has the molecular formula C19H30N4O9S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 88749592
• Molecular Formula: C19H30N4O9S2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)N1CCCC1C(=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?/m0/s1
• InChIKey: ABXMIPKFZOMOAI-ZFQMDJOTSA-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 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 88749592) is 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is ABXMIPKFZOMOAI-ZFQMDJOTSA-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?/m0/s1.

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

1-[3-[[(2R)-2-[[(4S)-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 1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88749592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).