[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

C19H19ClN2O6 — CID 8764539

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O6/c1-10(28-19(24)12-8-13(20)14(21)9-16(12)25-2)18(23)22-11-3-4-15-17(7-11)27-6-5-26-15/h3-4,7-10H,5-6,21H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyVBVVEINMSLAKGV-JTQLQIEISA-N
MW406.82 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 8764539) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID8764539
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O6/c1-10(28-19(24)12-8-13(20)14(21)9-16(12)25-2)18(23)22-11-3-4-15-17(7-11)27-6-5-26-15/h3-4,7-10H,5-6,21H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyVBVVEINMSLAKGV-JTQLQIEISA-N
XLogP2.89
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 2614805
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 42901253
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664048
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 7867579
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 24981779
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (CID 8764539) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is VBVVEINMSLAKGV-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-10(28-19(24)12-8-13(20)14(21)9-16(12)25-2)18(23)22-11-3-4-15-17(7-11)27-6-5-26-15/h3-4,7-10H,5-6,21H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 406.82 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 8764539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).