methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate

C10H13ClN2O2 — CID 171238434

IUPACmethyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H13ClN2O2/c1-15-10(14)9(13)4-6-2-3-7(12)5-8(6)11/h2-3,5,9H,4,12-13H2,1H3/t9-/m0/s1
InChIKeyFLXBUZBWONPGNR-VIFPVBQESA-N
MW228.68 g/mol
LogP0.96
Rot. Bonds3

About methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate

methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate (PubChem CID 171238434) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
PubChem CID171238434
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Namemethyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H13ClN2O2/c1-15-10(14)9(13)4-6-2-3-7(12)5-8(6)11/h2-3,5,9H,4,12-13H2,1H3/t9-/m0/s1
InChIKeyFLXBUZBWONPGNR-VIFPVBQESA-N
XLogP0.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
methyl (2R)-2-amino-3-(2-amino-3,5-dichlorophenyl)propanoate
CID 171237941
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2S)-2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973815
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl 2-amino-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 68973813
methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate
CID 107607992
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate (CID 171238434) is methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(N)cc1Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate?
The InChIKey is FLXBUZBWONPGNR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-15-10(14)9(13)4-6-2-3-7(12)5-8(6)11/h2-3,5,9H,4,12-13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate?
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate has a molecular weight of 228.68 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate is sourced from PubChem (CID 171238434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).