benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate

C17H19NO3S — CID 101253135

IUPACbenzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate
SMILESCOc1ccc(SCC(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S/c1-20-14-7-9-15(10-8-14)22-12-16(18)17(19)21-11-13-5-3-2-4-6-13/h2-10,16H,11-12,18H2,1H3
InChIKeyDJTCMJLKURWZEX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.86
Rot. Bonds7

About benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate

benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate (PubChem CID 101253135) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate
PubChem CID101253135
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namebenzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate
SMILESCOc1ccc(SCC(N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S/c1-20-14-7-9-15(10-8-14)22-12-16(18)17(19)21-11-13-5-3-2-4-6-13/h2-10,16H,11-12,18H2,1H3
InChIKeyDJTCMJLKURWZEX-UHFFFAOYSA-N
XLogP2.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate?
The IUPAC name of benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate (CID 101253135) is benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate.
What is the SMILES notation for benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate?
The canonical SMILES for benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate is COc1ccc(SCC(N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate?
The InChIKey is DJTCMJLKURWZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-14-7-9-15(10-8-14)22-12-16(18)17(19)21-11-13-5-3-2-4-6-13/h2-10,16H,11-12,18H2,1H3.
What are the key properties of benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate?
benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate has a molecular weight of 317.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 101253135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).