(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid

C11H15NO3S — CID 144552252

IUPAC(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
SMILESCSCOc1ccc(C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-16-7-15-9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyKFIMEGRPOWMUSL-SNVBAGLBSA-N
MW241.31 g/mol
LogP1.34
Rot. Bonds6

About (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid

(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid (PubChem CID 144552252) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
PubChem CID144552252
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
SMILESCSCOc1ccc(C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-16-7-15-9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyKFIMEGRPOWMUSL-SNVBAGLBSA-N
XLogP1.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
CID 88967264
CID 88967264
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid (CID 144552252) is (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid is CSCOc1ccc(C[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid?
The InChIKey is KFIMEGRPOWMUSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16-7-15-9-4-2-8(3-5-9)6-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid?
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 144552252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).