2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid

C13H19NO5S — CID 107854851

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(NC(CO)(CO)CO)c1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-20-10-5-3-4-9(11(10)12(18)19)14-13(6-15,7-16)8-17/h3-5,14-17H,2,6-8H2,1H3,(H,18,19)
InChIKeyYSNNEZKRBSHOQZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.62
Rot. Bonds8

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid (PubChem CID 107854851) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid
PubChem CID107854851
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(NC(CO)(CO)CO)c1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-2-20-10-5-3-4-9(11(10)12(18)19)14-13(6-15,7-16)8-17/h3-5,14-17H,2,6-8H2,1H3,(H,18,19)
InChIKeyYSNNEZKRBSHOQZ-UHFFFAOYSA-N
XLogP0.62
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 107854812
2-[(2-ethylcyclopropyl)amino]-6-ethylsulfanylbenzoic acid
CID 114109718
2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
CID 113385854
2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
CID 113386135
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
CID 60933601
2-[(2-ethylsulfanylbenzoyl)amino]benzoic acid
CID 17204466
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
CID 102741142
N-(2-ethylsulfanylphenyl)-2,6-dimethoxybenzamide
CID 92646111
2-[(2-ethylsulfanylanilino)methyl]-2-methylbutan-1-ol
CID 81419212
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
CID 113386253
N-(2-ethylsulfanylphenyl)-2-phenoxybutanamide
CID 132650621

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid (CID 107854851) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid is CCSc1cccc(NC(CO)(CO)CO)c1C(=O)O.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid?
The InChIKey is YSNNEZKRBSHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-20-10-5-3-4-9(11(10)12(18)19)14-13(6-15,7-16)8-17/h3-5,14-17H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid is sourced from PubChem (CID 107854851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).