(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate

C13H19NO3S — CID 61302709

IUPAC(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
SMILESCOc1ccc(COC(=O)C(N)CCSC)cc1
InChIInChI=1S/C13H19NO3S/c1-16-11-5-3-10(4-6-11)9-17-13(15)12(14)7-8-18-2/h3-6,12H,7-9,14H2,1-2H3
InChIKeyBPUUBBSBIQZWJL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.82
Rot. Bonds7

About (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate

(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate (PubChem CID 61302709) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
PubChem CID61302709
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
SMILESCOc1ccc(COC(=O)C(N)CCSC)cc1
InChIInChI=1S/C13H19NO3S/c1-16-11-5-3-10(4-6-11)9-17-13(15)12(14)7-8-18-2/h3-6,12H,7-9,14H2,1-2H3
InChIKeyBPUUBBSBIQZWJL-UHFFFAOYSA-N
XLogP1.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid
CID 124673062
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(2R)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 104907794
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119313281
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate (CID 61302709) is (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate is COc1ccc(COC(=O)C(N)CCSC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate?
The InChIKey is BPUUBBSBIQZWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-11-5-3-10(4-6-11)9-17-13(15)12(14)7-8-18-2/h3-6,12H,7-9,14H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate?
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate has a molecular weight of 269.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 61302709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).