methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

C24H41N3O6S2 — CID 87427985

About methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate (PubChem CID 87427985) has the molecular formula C24H41N3O6S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
• PubChem CID: 87427985
• Molecular Formula: C24H41N3O6S2
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.24
• IUPAC Name: methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
• SMILES: CC[C@H](C)[C@@H](COC(Cc1ccccc1)C(=O)NC(CCS(C)(=O)=O)C(=O)OC)NCC(N)CS
• InChI: InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17-,19?,20?,21+,22?/m0/s1
• InChIKey: XDPAYLCHZOZGMW-KNAZUPITSA-N
• XLogP: 0.97
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The IUPAC name of methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate (CID 87427985) is methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate.

What is the SMILES notation for methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The canonical SMILES for methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate is CC[C@H](C)[C@@H](COC(Cc1ccccc1)C(=O)NC(CCS(C)(=O)=O)C(=O)OC)NCC(N)CS.

What is the InChIKey of methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The InChIKey is XDPAYLCHZOZGMW-KNAZUPITSA-N. The full InChI is InChI=1S/C24H41N3O6S2/c1-5-17(2)21(26-14-19(25)16-34)15-33-22(13-18-9-7-6-8-10-18)23(28)27-20(24(29)32-3)11-12-35(4,30)31/h6-10,17,19-22,26,34H,5,11-16,25H2,1-4H3,(H,27,28)/t17-,19?,20?,21+,22?/m0/s1.

What are the key properties of methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate has a molecular weight of 531.74 g/mol, XLogP of 0.97, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2S,3S)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 87427985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).