2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid

C14H19NO2S — CID 134176132

IUPAC2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid
SMILESCCSc1ccc(N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-18-13-7-5-12(6-8-13)15(10-14(16)17)9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyCRLOGVTWHLNHTK-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.10
Rot. Bonds7

About 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid

2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid (PubChem CID 134176132) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid
PubChem CID134176132
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid
SMILESCCSc1ccc(N(CC(=O)O)CC2CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-18-13-7-5-12(6-8-13)15(10-14(16)17)9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyCRLOGVTWHLNHTK-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl(pyridin-4-yl)amino]acetic acid
CID 43656331
2-[N-(cyclohexylmethyl)anilino]acetic acid
CID 60839263
2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
CID 81274415
2-[cyclopropylmethyl-(2-phenylsulfanylacetyl)amino]acetic acid
CID 43655362
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
CID 115005512
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
1-[4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 63956428
2-[cyclopropylmethyl-[2-(dimethylamino)pyrimidin-4-yl]amino]acetic acid
CID 64831223
2-[(6-chloropyridazin-3-yl)-(cyclopropylmethyl)amino]acetic acid
CID 43656381
N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline
CID 115207424
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
CID 43655413

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid?
The IUPAC name of 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid (CID 134176132) is 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid.
What is the SMILES notation for 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid?
The canonical SMILES for 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid is CCSc1ccc(N(CC(=O)O)CC2CC2)cc1.
What is the InChIKey of 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid?
The InChIKey is CRLOGVTWHLNHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-18-13-7-5-12(6-8-13)15(10-14(16)17)9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid?
2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid has a molecular weight of 265.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyclopropylmethyl)-4-ethylsulfanylanilino]acetic acid is sourced from PubChem (CID 134176132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).