2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C11H13NO4S — CID 114331303

IUPAC2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C11H13NO4S/c13-9-3-1-8(2-4-9)5-12-10(14)6-17-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)
InChIKeyPWLOPWRHYSGORC-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.83
Rot. Bonds6

About 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 114331303) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID114331303
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C11H13NO4S/c13-9-3-1-8(2-4-9)5-12-10(14)6-17-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16)
InChIKeyPWLOPWRHYSGORC-UHFFFAOYSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569186
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
CID 120550099
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid
CID 120512069
N-[(4-hydroxyphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 113235616
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
2-[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112684608
2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
CID 104569122
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 81090221
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 114331303) is 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1ccc(O)cc1.
What is the InChIKey of 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PWLOPWRHYSGORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-9-3-1-8(2-4-9)5-12-10(14)6-17-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 255.29 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 114331303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).