methylsulfonyl (3R)-3-amino-3-phenylpropanoate

C10H13NO4S — CID 87900955

IUPACmethylsulfonyl (3R)-3-amino-3-phenylpropanoate
SMILESCS(=O)(=O)OC(=O)C[C@@H](N)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-16(13,14)15-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1
InChIKeyOFXCWGXUCSEYBQ-SECBINFHSA-N
MW243.28 g/mol
LogP0.58
Rot. Bonds4

About methylsulfonyl (3R)-3-amino-3-phenylpropanoate

methylsulfonyl (3R)-3-amino-3-phenylpropanoate (PubChem CID 87900955) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methylsulfonyl (3R)-3-amino-3-phenylpropanoate.

Molecular Properties

Compound Namemethylsulfonyl (3R)-3-amino-3-phenylpropanoate
PubChem CID87900955
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethylsulfonyl (3R)-3-amino-3-phenylpropanoate
SMILESCS(=O)(=O)OC(=O)C[C@@H](N)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-16(13,14)15-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1
InChIKeyOFXCWGXUCSEYBQ-SECBINFHSA-N
XLogP0.58
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
2-cyanoethyl 3-amino-3-phenylpropanoate
CID 139997071
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
sodium 3-amino-3-phenylpropanoate
CID 67838286
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (3R)-3-amino-3-phenylpropanoate?
The IUPAC name of methylsulfonyl (3R)-3-amino-3-phenylpropanoate (CID 87900955) is methylsulfonyl (3R)-3-amino-3-phenylpropanoate.
What is the SMILES notation for methylsulfonyl (3R)-3-amino-3-phenylpropanoate?
The canonical SMILES for methylsulfonyl (3R)-3-amino-3-phenylpropanoate is CS(=O)(=O)OC(=O)C[C@@H](N)c1ccccc1.
What is the InChIKey of methylsulfonyl (3R)-3-amino-3-phenylpropanoate?
The InChIKey is OFXCWGXUCSEYBQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(13,14)15-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1.
What are the key properties of methylsulfonyl (3R)-3-amino-3-phenylpropanoate?
methylsulfonyl (3R)-3-amino-3-phenylpropanoate has a molecular weight of 243.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (3R)-3-amino-3-phenylpropanoate is sourced from PubChem (CID 87900955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).