3-amino-3-phenylpropanoic acid;methanesulfonic acid

C10H15NO5S — CID 87900838

IUPAC3-amino-3-phenylpropanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2.CH4O3S/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8H,6,10H2,(H,11,12);1H3,(H,2,3,4)
InChIKeyGHORMGBYSXTMQD-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-3-phenylpropanoic acid;methanesulfonic acid

3-amino-3-phenylpropanoic acid;methanesulfonic acid (PubChem CID 87900838) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-amino-3-phenylpropanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name3-amino-3-phenylpropanoic acid;methanesulfonic acid
PubChem CID87900838
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-amino-3-phenylpropanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2.CH4O3S/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8H,6,10H2,(H,11,12);1H3,(H,2,3,4)
InChIKeyGHORMGBYSXTMQD-UHFFFAOYSA-N
XLogP0.67
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-3-phenylpropanoic acid;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
3-amino-N-(4-methylsulfonylbutan-2-yl)-3-phenylpropanamide
CID 119952293
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride
CID 174903167
3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
CID 117115854
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
3-amino-N-[3-(methanesulfonamido)propyl]-3-phenylpropanamide
CID 103823697
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 107218545
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenylpropanoic acid;methanesulfonic acid?
The IUPAC name of 3-amino-3-phenylpropanoic acid;methanesulfonic acid (CID 87900838) is 3-amino-3-phenylpropanoic acid;methanesulfonic acid.
What is the SMILES notation for 3-amino-3-phenylpropanoic acid;methanesulfonic acid?
The canonical SMILES for 3-amino-3-phenylpropanoic acid;methanesulfonic acid is CS(=O)(=O)O.NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-3-phenylpropanoic acid;methanesulfonic acid?
The InChIKey is GHORMGBYSXTMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.CH4O3S/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8H,6,10H2,(H,11,12);1H3,(H,2,3,4).
What are the key properties of 3-amino-3-phenylpropanoic acid;methanesulfonic acid?
3-amino-3-phenylpropanoic acid;methanesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenylpropanoic acid;methanesulfonic acid is sourced from PubChem (CID 87900838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).