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

C11H15NO3S — CID 61304102

IUPAC(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
SMILESCOc1ccc(COC(=O)C(N)CS)cc1
InChIInChI=1S/C11H15NO3S/c1-14-9-4-2-8(3-5-9)6-15-11(13)10(12)7-16/h2-5,10,16H,6-7,12H2,1H3
InChIKeySAHKERIIZMBIDA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.00
Rot. Bonds5

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

(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate (PubChem CID 61304102) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
PubChem CID61304102
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
SMILESCOc1ccc(COC(=O)C(N)CS)cc1
InChIInChI=1S/C11H15NO3S/c1-14-9-4-2-8(3-5-9)6-15-11(13)10(12)7-16/h2-5,10,16H,6-7,12H2,1H3
InChIKeySAHKERIIZMBIDA-UHFFFAOYSA-N
XLogP1.00
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
CID 82824972
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
(4-methoxyphenyl)methyl silylformate
CID 123289214
(3R)-3-amino-1,1,1-tris(4-methoxyphenyl)-4-sulfanylbutan-2-one
CID 175753865
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate (CID 61304102) is (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate is COc1ccc(COC(=O)C(N)CS)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate?
The InChIKey is SAHKERIIZMBIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-14-9-4-2-8(3-5-9)6-15-11(13)10(12)7-16/h2-5,10,16H,6-7,12H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate?
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate has a molecular weight of 241.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 61304102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).