[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

C12H14ClNO4 — CID 7846065

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)C(N)=O)ccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-7-5-9(3-4-10(7)13)17-6-11(15)18-8(2)12(14)16/h3-5,8H,6H2,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyVWMFFJHCIALYEW-QMMMGPOBSA-N
MW271.70 g/mol
LogP1.44
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7846065) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7846065
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)C(N)=O)ccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-7-5-9(3-4-10(7)13)17-6-11(15)18-8(2)12(14)16/h3-5,8H,6H2,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyVWMFFJHCIALYEW-QMMMGPOBSA-N
XLogP1.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846081
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273672
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846125
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846020
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846079
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 9328058
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
[2-(dimethylamino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404344

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (CID 7846065) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)O[C@@H](C)C(N)=O)ccc1Cl.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is VWMFFJHCIALYEW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7-5-9(3-4-10(7)13)17-6-11(15)18-8(2)12(14)16/h3-5,8H,6H2,1-2H3,(H2,14,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 271.70 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).