methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate

C22H30N2O2S — CID 3770555

IUPACmethyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(Nc2ccccc2)cccc1NC(C)CC(C)C
InChIInChI=1S/C22H30N2O2S/c1-16(2)15-17(3)23-19-11-8-12-20(24-18-9-6-5-7-10-18)22(19)27-14-13-21(25)26-4/h5-12,16-17,23-24H,13-15H2,1-4H3
InChIKeyZMAWMNNEJALRJY-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.93
Rot. Bonds10

About methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate

methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate (PubChem CID 3770555) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate
PubChem CID3770555
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Namemethyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(Nc2ccccc2)cccc1NC(C)CC(C)C
InChIInChI=1S/C22H30N2O2S/c1-16(2)15-17(3)23-19-11-8-12-20(24-18-9-6-5-7-10-18)22(19)27-14-13-21(25)26-4/h5-12,16-17,23-24H,13-15H2,1-4H3
InChIKeyZMAWMNNEJALRJY-UHFFFAOYSA-N
XLogP5.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[(2S)-4-methylpentan-2-yl]-1-N-phenylbenzene-1,2-diamine
CID 95479757
2-N-(4-methylpentan-2-yl)-1-N-(4-methylphenyl)benzene-1,2-diamine
CID 20976948
2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
CID 113386089
methyl (3R)-3-anilinobutanoate
CID 11333008
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
2-anilino-N-(1-methoxypropan-2-yl)benzamide
CID 51144275
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
2-methyl-N-(4-methylpentan-2-yl)aniline
CID 43196655
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
2-anilino-N-(1-hydroxypropan-2-yl)benzamide
CID 110887420
methyl 5-anilino-5-phenylpentanoate
CID 11818425

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate (CID 3770555) is methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate is COC(=O)CCSc1c(Nc2ccccc2)cccc1NC(C)CC(C)C.
What is the InChIKey of methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate?
The InChIKey is ZMAWMNNEJALRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-16(2)15-17(3)23-19-11-8-12-20(24-18-9-6-5-7-10-18)22(19)27-14-13-21(25)26-4/h5-12,16-17,23-24H,13-15H2,1-4H3.
What are the key properties of methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate?
methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate has a molecular weight of 386.56 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-anilino-6-(4-methylpentan-2-ylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 3770555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).