methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate

C11H15ClN2O2 — CID 171238397

IUPACmethyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2/h3-4,9H,5,13-14H2,1-2H3/t9-/m0/s1
InChIKeyGNOJSBINWFNJMF-VIFPVBQESA-N
MW242.71 g/mol
LogP1.27
Rot. Bonds3

About methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate

methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate (PubChem CID 171238397) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
PubChem CID171238397
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namemethyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2/h3-4,9H,5,13-14H2,1-2H3/t9-/m0/s1
InChIKeyGNOJSBINWFNJMF-VIFPVBQESA-N
XLogP1.27
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.27
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-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
methyl 2-acetamido-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 69196550
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2R)-2-amino-3-(2-amino-3,5-dichlorophenyl)propanoate
CID 171237941
methyl (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 11545546
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate (CID 171238397) is methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate is COC(=O)[C@@H](N)Cc1cc(C)c(N)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
The InChIKey is GNOJSBINWFNJMF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-6-3-7(4-8(12)10(6)14)5-9(13)11(15)16-2/h3-4,9H,5,13-14H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate?
methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate has a molecular weight of 242.71 g/mol, XLogP of 1.27, 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-3-chloro-5-methylphenyl)propanoate is sourced from PubChem (CID 171238397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).