[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate

C20H19NO5 — CID 25479027

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-13(18(22)21-12-14-7-3-2-4-8-14)25-20(24)17-11-15-9-5-6-10-16(15)19(23)26-17/h2-10,13,17H,11-12H2,1H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyKRBXWGFOXCRWSF-GUYCJALGSA-N
MW353.37 g/mol
LogP2.02
Rot. Bonds5

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 25479027) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID25479027
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19NO5/c1-13(18(22)21-12-14-7-3-2-4-8-14)25-20(24)17-11-15-9-5-6-10-16(15)19(23)26-17/h2-10,13,17H,11-12H2,1H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyKRBXWGFOXCRWSF-GUYCJALGSA-N
XLogP2.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 25479036
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 40819182
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 95601721
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 95601720
[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 39951769
N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347
(3S)-1-oxo-N-phenylmethoxy-3,4-dihydroisochromene-3-carboxamide
CID 95276381
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30855892
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8730078
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 25479027) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is C[C@H](OC(=O)[C@@H]1Cc2ccccc2C(=O)O1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is KRBXWGFOXCRWSF-GUYCJALGSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13(18(22)21-12-14-7-3-2-4-8-14)25-20(24)17-11-15-9-5-6-10-16(15)19(23)26-17/h2-10,13,17H,11-12H2,1H3,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 25479027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).