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

C19H19NO5 — CID 7654596

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESC[C@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-13(25-18(21)10-7-14-5-3-2-4-6-14)19(22)20-15-8-9-16-17(11-15)24-12-23-16/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeySBOJMVSFHZOFRO-ZDUSSCGKSA-N
MW341.36 g/mol
LogP2.92
Rot. Bonds6

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

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate (PubChem CID 7654596) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
PubChem CID7654596
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
SMILESC[C@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-13(25-18(21)10-7-14-5-3-2-4-6-14)19(22)20-15-8-9-16-17(11-15)24-12-23-16/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeySBOJMVSFHZOFRO-ZDUSSCGKSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 7795335
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135511812
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate (CID 7654596) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate is C[C@H](OC(=O)CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate?
The InChIKey is SBOJMVSFHZOFRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(25-18(21)10-7-14-5-3-2-4-6-14)19(22)20-15-8-9-16-17(11-15)24-12-23-16/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate has a molecular weight of 341.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate is sourced from PubChem (CID 7654596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).