methanesulfonic acid;methyl 3-amino-3-phenylpropanoate

C11H17NO5S — CID 86623650

IUPACmethanesulfonic acid;methyl 3-amino-3-phenylpropanoate
SMILESCOC(=O)CC(N)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C10H13NO2.CH4O3S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;1H3,(H,2,3,4)
InChIKeyVCTWMUSIPQEIDZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.75
Rot. Bonds3

About methanesulfonic acid;methyl 3-amino-3-phenylpropanoate

methanesulfonic acid;methyl 3-amino-3-phenylpropanoate (PubChem CID 86623650) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is methanesulfonic acid;methyl 3-amino-3-phenylpropanoate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 3-amino-3-phenylpropanoate
PubChem CID86623650
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Namemethanesulfonic acid;methyl 3-amino-3-phenylpropanoate
SMILESCOC(=O)CC(N)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C10H13NO2.CH4O3S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;1H3,(H,2,3,4)
InChIKeyVCTWMUSIPQEIDZ-UHFFFAOYSA-N
XLogP0.75
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 3-amino-3-phenylpropanoate?
The IUPAC name of methanesulfonic acid;methyl 3-amino-3-phenylpropanoate (CID 86623650) is methanesulfonic acid;methyl 3-amino-3-phenylpropanoate.
What is the SMILES notation for methanesulfonic acid;methyl 3-amino-3-phenylpropanoate?
The canonical SMILES for methanesulfonic acid;methyl 3-amino-3-phenylpropanoate is COC(=O)CC(N)c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 3-amino-3-phenylpropanoate?
The InChIKey is VCTWMUSIPQEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.CH4O3S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6,9H,7,11H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 3-amino-3-phenylpropanoate?
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate has a molecular weight of 275.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 86623650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).