2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid

C12H14ClNO4 — CID 57052140

IUPAC2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid
SMILESCOc1ccccc1C(N)(C(=O)O)C(=O)C(C)Cl
InChIInChI=1S/C12H14ClNO4/c1-7(13)10(15)12(14,11(16)17)8-5-3-4-6-9(8)18-2/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeyOHOMDCBQPXYINY-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.13
Rot. Bonds5

About 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid

2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid (PubChem CID 57052140) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid
PubChem CID57052140
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid
SMILESCOc1ccccc1C(N)(C(=O)O)C(=O)C(C)Cl
InChIInChI=1S/C12H14ClNO4/c1-7(13)10(15)12(14,11(16)17)8-5-3-4-6-9(8)18-2/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeyOHOMDCBQPXYINY-UHFFFAOYSA-N
XLogP1.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 22456431
2-(2-methoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 114990548
2,2-bis(2-methoxyphenyl)propanediamide
CID 118221758
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
(2S)-2-amino-2-(2-methoxyphenyl)propan-1-ol
CID 55277390
2-amino-2-(5-chloro-2-methoxyphenyl)-2-cyclopropylacetic acid
CID 3917542
(3R)-3-hydroxy-3-(2-methoxyphenyl)butan-2-one
CID 102236965
triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one
CID 91927385
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
2-chloro-2-(2-methoxyphenyl)-N-propan-2-ylacetamide
CID 62224229
2,3-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)propan-2-yl]cyclopropane-1,1-dicarboxamide
CID 141117149

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid?
The IUPAC name of 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid (CID 57052140) is 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid.
What is the SMILES notation for 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid?
The canonical SMILES for 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid is COc1ccccc1C(N)(C(=O)O)C(=O)C(C)Cl.
What is the InChIKey of 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid?
The InChIKey is OHOMDCBQPXYINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(13)10(15)12(14,11(16)17)8-5-3-4-6-9(8)18-2/h3-7H,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid?
2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-2-(2-methoxyphenyl)-3-oxopentanoic acid is sourced from PubChem (CID 57052140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).