[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid

C₃₁H₅₀N₂O₇S₃ — CID 157067055

About [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid

[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (PubChem CID 157067055) has the molecular formula C₃₁H₅₀N₂O₇S₃ and a molecular weight of 658.95 g/mol. Its IUPAC name is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid.

Molecular Properties

• Compound Name: [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
• PubChem CID: 157067055
• Molecular Formula: C₃₁H₅₀N₂O₇S₃
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.28
• IUPAC Name: [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
• SMILES: CCSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
• InChI: InChI=1S/C16H25NO3S.C8H11NO2.C7H14O2S2/c1-4-21-16(2,3)6-5-15(20)17-14-8-12(10-18)7-13(9-14)11-19;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h7-9,18-19H,4-6,10-11H2,1-3H3,(H,17,20);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9)
• InChIKey: ABZPRSFDUOHESR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 173.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?

The IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (CID 157067055) is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid.

What is the SMILES notation for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?

The canonical SMILES for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is CCSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1.

What is the InChIKey of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?

The InChIKey is ABZPRSFDUOHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S.C8H11NO2.C7H14O2S2/c1-4-21-16(2,3)6-5-15(20)17-14-8-12(10-18)7-13(9-14)11-19;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h7-9,18-19H,4-6,10-11H2,1-3H3,(H,17,20);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9).

What are the key properties of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?

[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid has a molecular weight of 658.95 g/mol, XLogP of 5.82, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is sourced from PubChem (CID 157067055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157067055 — identifiers, structure, computed properties (public domain)

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