(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid

C11H14O3S — CID 88752303

IUPAC(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
SMILESCOc1ccc(C[C@H](CS)C(=O)O)cc1
InChIInChI=1S/C11H14O3S/c1-14-10-4-2-8(3-5-10)6-9(7-15)11(12)13/h2-5,9,15H,6-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyRTXTZBSFHPPCQW-SECBINFHSA-N
MW226.30 g/mol
LogP1.87
Rot. Bonds5

About (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid

(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid (PubChem CID 88752303) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
PubChem CID88752303
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
SMILESCOc1ccc(C[C@H](CS)C(=O)O)cc1
InChIInChI=1S/C11H14O3S/c1-14-10-4-2-8(3-5-10)6-9(7-15)11(12)13/h2-5,9,15H,6-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyRTXTZBSFHPPCQW-SECBINFHSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid (CID 88752303) is (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid is COc1ccc(C[C@H](CS)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid?
The InChIKey is RTXTZBSFHPPCQW-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-10-4-2-8(3-5-10)6-9(7-15)11(12)13/h2-5,9,15H,6-7H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid?
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88752303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).