2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid

C20H33NO3S — CID 88599231

IUPAC2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
SMILESCC(C)(C)c1cc(SCCCCNCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H33NO3S/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)25-10-8-7-9-21-13-17(22)23/h11-12,21,24H,7-10,13H2,1-6H3,(H,22,23)
InChIKeyHPROCAKWVHOUQF-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.53
Rot. Bonds8

About 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid

2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid (PubChem CID 88599231) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
PubChem CID88599231
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
SMILESCC(C)(C)c1cc(SCCCCNCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H33NO3S/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)25-10-8-7-9-21-13-17(22)23/h11-12,21,24H,7-10,13H2,1-6H3,(H,22,23)
InChIKeyHPROCAKWVHOUQF-UHFFFAOYSA-N
XLogP4.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
CID 15035271
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
CID 19956264
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
CID 14011801

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid?
The IUPAC name of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid (CID 88599231) is 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid.
What is the SMILES notation for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid?
The canonical SMILES for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid is CC(C)(C)c1cc(SCCCCNCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid?
The InChIKey is HPROCAKWVHOUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)25-10-8-7-9-21-13-17(22)23/h11-12,21,24H,7-10,13H2,1-6H3,(H,22,23).
What are the key properties of 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid?
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid has a molecular weight of 367.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid is sourced from PubChem (CID 88599231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).