methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate

C14H21NO2S — CID 116946012

IUPACmethyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
SMILESCCSc1ccc(C(N)C(CC)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)13(15)10-6-8-11(9-7-10)18-5-2/h6-9,12-13H,4-5,15H2,1-3H3
InChIKeyXWXUGMPQVUGVMD-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate

methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate (PubChem CID 116946012) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
PubChem CID116946012
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
SMILESCCSc1ccc(C(N)C(CC)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)13(15)10-6-8-11(9-7-10)18-5-2/h6-9,12-13H,4-5,15H2,1-3H3
InChIKeyXWXUGMPQVUGVMD-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate
CID 116945955
methyl 2-[amino(naphthalen-2-yl)methyl]butanoate
CID 116946047
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
CID 116942412
3-amino-3-(4-ethylsulfanylphenyl)-N'-methylpropanehydrazide
CID 116849699
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
2-ethyl-1-(4-ethylsulfanylphenyl)-N'-methylpropane-1,3-diamine
CID 116946508
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 116933128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate (CID 116946012) is methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate is CCSc1ccc(C(N)C(CC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate?
The InChIKey is XWXUGMPQVUGVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)13(15)10-6-8-11(9-7-10)18-5-2/h6-9,12-13H,4-5,15H2,1-3H3.
What are the key properties of methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate?
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate has a molecular weight of 267.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate is sourced from PubChem (CID 116946012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).