2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid

C12H14ClNO3 — CID 117392247

IUPAC2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid
SMILESC=C(C)COc1cccc(C(N)C(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO3/c1-7(2)6-17-9-5-3-4-8(10(9)13)11(14)12(15)16/h3-5,11H,1,6,14H2,2H3,(H,15,16)
InChIKeyAJUPYMUMSMBGLU-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.38
Rot. Bonds5

About 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid

2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid (PubChem CID 117392247) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid
PubChem CID117392247
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid
SMILESC=C(C)COc1cccc(C(N)C(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO3/c1-7(2)6-17-9-5-3-4-8(10(9)13)11(14)12(15)16/h3-5,11H,1,6,14H2,2H3,(H,15,16)
InChIKeyAJUPYMUMSMBGLU-UHFFFAOYSA-N
XLogP2.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]propanoic acid
CID 117499236
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid
CID 117454490
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086
(1S)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 78933036
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
(2S)-2-amino-2-(3-chloro-2-ethylphenyl)acetic acid
CID 130641092
(2R)-2-amino-2-(2-chloro-3-cyanophenyl)acetic acid
CID 130701472
(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451
(2S)-2-amino-2-(3-methoxy-2-propoxyphenyl)acetic acid
CID 7139541

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid (CID 117392247) is 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid is C=C(C)COc1cccc(C(N)C(=O)O)c1Cl.
What is the InChIKey of 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid?
The InChIKey is AJUPYMUMSMBGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)6-17-9-5-3-4-8(10(9)13)11(14)12(15)16/h3-5,11H,1,6,14H2,2H3,(H,15,16).
What are the key properties of 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid?
2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid has a molecular weight of 255.70 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]acetic acid is sourced from PubChem (CID 117392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).