2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid

C12H13ClFNO3 — CID 99784125

IUPAC2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)[C@H](NC(=O)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-6(2)10(15-11(16)12(17)18)8-4-3-7(13)5-9(8)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyUXADWVJVYLNGKH-JTQLQIEISA-N
MW273.69 g/mol
LogP2.38
Rot. Bonds3

About 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid

2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid (PubChem CID 99784125) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
PubChem CID99784125
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
SMILESCC(C)[C@H](NC(=O)C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-6(2)10(15-11(16)12(17)18)8-4-3-7(13)5-9(8)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyUXADWVJVYLNGKH-JTQLQIEISA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
methyl N-[2-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 75476390
N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
CID 99853452
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-2-oxo-1H-pyridine-4-carboxamide
CID 75519384
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568535
1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568534
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]cyclopropanesulfonamide
CID 126783845

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid (CID 99784125) is 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid is CC(C)[C@H](NC(=O)C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid?
The InChIKey is UXADWVJVYLNGKH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-6(2)10(15-11(16)12(17)18)8-4-3-7(13)5-9(8)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid?
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid has a molecular weight of 273.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 99784125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).