methyl (2S)-2-amino-3-(3-formylphenyl)propanoate

C11H13NO3 — CID 123194061

IUPACmethyl (2S)-2-amino-3-(3-formylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(C=O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)10(12)6-8-3-2-4-9(5-8)7-13/h2-5,7,10H,6,12H2,1H3/t10-/m0/s1
InChIKeyCMAIEMLDZQKZIW-JTQLQIEISA-N
MW207.23 g/mol
LogP0.54
Rot. Bonds4

About methyl (2S)-2-amino-3-(3-formylphenyl)propanoate

methyl (2S)-2-amino-3-(3-formylphenyl)propanoate (PubChem CID 123194061) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-formylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-formylphenyl)propanoate
PubChem CID123194061
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (2S)-2-amino-3-(3-formylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(C=O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)10(12)6-8-3-2-4-9(5-8)7-13/h2-5,7,10H,6,12H2,1H3/t10-/m0/s1
InChIKeyCMAIEMLDZQKZIW-JTQLQIEISA-N
XLogP0.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-3-(3-formylphenyl)propanoate 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

benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-formylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-formylphenyl)propanoate (CID 123194061) is methyl (2S)-2-amino-3-(3-formylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-formylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-formylphenyl)propanoate is COC(=O)[C@@H](N)Cc1cccc(C=O)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-formylphenyl)propanoate?
The InChIKey is CMAIEMLDZQKZIW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)10(12)6-8-3-2-4-9(5-8)7-13/h2-5,7,10H,6,12H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-formylphenyl)propanoate?
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate has a molecular weight of 207.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-formylphenyl)propanoate is sourced from PubChem (CID 123194061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).