[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

C19H18ClNO6 — CID 7779431

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO6/c1-11-7-13(20)3-5-15(11)24-9-18(22)27-12(2)19(23)21-14-4-6-16-17(8-14)26-10-25-16/h3-8,12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyQCEPXVURQKASTN-LBPRGKRZSA-N
MW391.81 g/mol
LogP3.33
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 7779431) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID7779431
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClNO6/c1-11-7-13(20)3-5-15(11)24-9-18(22)27-12(2)19(23)21-14-4-6-16-17(8-14)26-10-25-16/h3-8,12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyQCEPXVURQKASTN-LBPRGKRZSA-N
XLogP3.33
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2554104
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021138
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 7779431) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is QCEPXVURQKASTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-11-7-13(20)3-5-15(11)24-9-18(22)27-12(2)19(23)21-14-4-6-16-17(8-14)26-10-25-16/h3-8,12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 391.81 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 7779431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).