(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid

C23H37N2O6PS2 — CID 14630761

About (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 14630761) has the molecular formula C23H37N2O6PS2 and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 14630761
• Molecular Formula: C23H37N2O6PS2
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.18
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
• SMILES: CSC1(SC)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
• InChI: InChI=1S/C23H37N2O6PS2/c1-33-23(34-2)16-19(22(27)28)25(17-23)21(26)20(13-6-8-14-24)31-32(29,30)15-9-7-12-18-10-4-3-5-11-18/h3-5,10-11,19-20H,6-9,12-17,24H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
• InChIKey: LUBUWWJQDKOGJU-PMACEKPBSA-N
• XLogP: 3.82
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid (CID 14630761) is (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid is CSC1(SC)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?

The InChIKey is LUBUWWJQDKOGJU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H37N2O6PS2/c1-33-23(34-2)16-19(22(27)28)25(17-23)21(26)20(13-6-8-14-24)31-32(29,30)15-9-7-12-18-10-4-3-5-11-18/h3-5,10-11,19-20H,6-9,12-17,24H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 532.67 g/mol, XLogP of 3.82, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).