[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

IUPAC[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCCSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=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)
InChIKeyABZPRSFDUOHESR-UHFFFAOYSA-N
MW658.95 g/mol
LogP5.82
Rot. Bonds15

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 CID157067055
Molecular FormulaC31H50N2O7S3
Molecular Weight658.95 g/mol
Exact Mass658.28
IUPAC Name[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCCSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=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)
InChIKeyABZPRSFDUOHESR-UHFFFAOYSA-N
XLogP5.82
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.95
LogP ≤ 55.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).