3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid

C11H11Cl2NO3 — CID 114899867

IUPAC3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(Cl)ccc1Cl)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11Cl2NO3/c1-11(9(14)15,10(16)17)5-6-4-7(12)2-3-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyKBQLTZFRTYITLV-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.11
Rot. Bonds4

About 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899867) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899867
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1cc(Cl)ccc1Cl)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11Cl2NO3/c1-11(9(14)15,10(16)17)5-6-4-7(12)2-3-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyKBQLTZFRTYITLV-UHFFFAOYSA-N
XLogP2.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692
2-[(2,5-dichlorophenyl)methyl]-2-methylpentanoic acid
CID 65316987
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
2-(3-bromo-2,2-dimethylpropyl)-1,4-dichlorobenzene
CID 66048184
(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 159514027
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
1-(2,5-dichlorophenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039856

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899867) is 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid is CC(Cc1cc(Cl)ccc1Cl)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is KBQLTZFRTYITLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-11(9(14)15,10(16)17)5-6-4-7(12)2-3-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 276.12 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).