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

C30H48N2O7S4 — CID 158409380

IUPAC[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCSSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C15H23NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h6-8,17-18H,4-5,9-10H2,1-3H3,(H,16,19);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9)
InChIKeyGZCLAMARPUFUKW-UHFFFAOYSA-N
MW676.99 g/mol
LogP6.07
Rot. Bonds15

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

[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (PubChem CID 158409380) has the molecular formula C30H48N2O7S4 and a molecular weight of 676.99 g/mol. Its IUPAC name is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
PubChem CID158409380
Molecular FormulaC30H48N2O7S4
Molecular Weight676.99 g/mol
Exact Mass676.23
IUPAC Name[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
SMILESCSSC(C)(C)CCC(=O)Nc1cc(CO)cc(CO)c1.CSSC(C)(C)CCC(=O)O.Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C15H23NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h6-8,17-18H,4-5,9-10H2,1-3H3,(H,16,19);1-3,10-11H,4-5,9H2;4-5H2,1-3H3,(H,8,9)
InChIKeyGZCLAMARPUFUKW-UHFFFAOYSA-N
XLogP6.07
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 56.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-ethylsulfanyl-4-methylpentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
CID 157067055
[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)cyclohexyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid
CID 157148123
N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone
CID 145236872
N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
CID 142617315
3-(tert-butylamino)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 54927415
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
(3,5-diaminophenyl)methanol
CID 586680
methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 118928031
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The IUPAC name of [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid (CID 158409380) is [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;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-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The canonical SMILES for [3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is CSSC(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-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
The InChIKey is GZCLAMARPUFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2.C8H11NO2.C7H14O2S2/c1-15(2,21-20-3)5-4-14(19)16-13-7-11(9-17)6-12(8-13)10-18;9-8-2-6(4-10)1-7(3-8)5-11;1-7(2,11-10-3)5-4-6(8)9/h6-8,17-18H,4-5,9-10H2,1-3H3,(H,16,19);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-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid?
[3-amino-5-(hydroxymethyl)phenyl]methanol;N-[3,5-bis(hydroxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid has a molecular weight of 676.99 g/mol, XLogP of 6.07, 15 rotatable bonds, 7 hydrogen bond donors, and 11 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-methyl-4-(methyldisulfanyl)pentanamide;4-methyl-4-(methyldisulfanyl)pentanoic acid is sourced from PubChem (CID 158409380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).