3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid

C12H14ClNO4 — CID 122065539

IUPAC3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-7(12(16)17)11(15)14-6-8-3-4-9(13)5-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMKFGNRXIHZBROB-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.69
Rot. Bonds5

About 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065539) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122065539
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCOc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-7(12(16)17)11(15)14-6-8-3-4-9(13)5-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMKFGNRXIHZBROB-UHFFFAOYSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122066220
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119779172
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
1-amino-N-[(4-chloro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119779146
2-amino-N-[(2-methoxy-4-propan-2-ylphenyl)methyl]propanamide
CID 115152376
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
(2R)-N-[(2,4-dichlorophenyl)methyl]-2-(2-methoxyphenoxy)propanamide
CID 9172784
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 122065539) is 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid is COc1cc(Cl)ccc1CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is MKFGNRXIHZBROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(12(16)17)11(15)14-6-8-3-4-9(13)5-10(8)18-2/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).