2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid

C13H19NO3S — CID 113499352

IUPAC2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
SMILESCCSCC(C)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-18-8-9(2)14-12-7-10(17-3)5-6-11(12)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyCBLYBNILDHSNTK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.95
Rot. Bonds7

About 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid

2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid (PubChem CID 113499352) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
PubChem CID113499352
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
SMILESCCSCC(C)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-18-8-9(2)14-12-7-10(17-3)5-6-11(12)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyCBLYBNILDHSNTK-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(4-methylhexan-2-ylamino)benzoic acid
CID 81309245
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid (CID 113499352) is 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid is CCSCC(C)Nc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid?
The InChIKey is CBLYBNILDHSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18-8-9(2)14-12-7-10(17-3)5-6-11(12)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid?
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 113499352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).