[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

C19H20N2O6 — CID 7602707

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O6/c1-12(18(23)21-13-6-7-16-17(10-13)26-11-25-16)27-19(24)14-4-2-3-5-15(14)20-8-9-22/h2-7,10,12,20,22H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYGDPEXXGZKGIEU-LBPRGKRZSA-N
MW372.38 g/mol
LogP2.00
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602707) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602707
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O6/c1-12(18(23)21-13-6-7-16-17(10-13)26-11-25-16)27-19(24)14-4-2-3-5-15(14)20-8-9-22/h2-7,10,12,20,22H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYGDPEXXGZKGIEU-LBPRGKRZSA-N
XLogP2.00
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 55308815
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 7602707) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is C[C@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is YGDPEXXGZKGIEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12(18(23)21-13-6-7-16-17(10-13)26-11-25-16)27-19(24)14-4-2-3-5-15(14)20-8-9-22/h2-7,10,12,20,22H,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 372.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).