[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate

C23H27NO6 — CID 157107113

IUPAC[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate
SMILESCCC(=O)N[C@H](COC(C)=O)Cc1cc2c(c(C)c1OCc1ccccc1)OCO2
InChIInChI=1S/C23H27NO6/c1-4-21(26)24-19(13-27-16(3)25)10-18-11-20-23(30-14-29-20)15(2)22(18)28-12-17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyJTFAHJMIGWAERI-IBGZPJMESA-N
MW413.47 g/mol
LogP3.30
Rot. Bonds9

About [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate

[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate (PubChem CID 157107113) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate
PubChem CID157107113
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate
SMILESCCC(=O)N[C@H](COC(C)=O)Cc1cc2c(c(C)c1OCc1ccccc1)OCO2
InChIInChI=1S/C23H27NO6/c1-4-21(26)24-19(13-27-16(3)25)10-18-11-20-23(30-14-29-20)15(2)22(18)28-12-17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyJTFAHJMIGWAERI-IBGZPJMESA-N
XLogP3.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42632624
5-phenyl-4-phenylmethoxy-1,3-benzodioxole
CID 70629497
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(7-phenylmethoxy-1,3-benzodioxol-5-yl)methanol
CID 91828142
[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate
CID 14082372
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732
(4-fluoro-3-methyl-2-phenylmethoxyphenyl) acetate
CID 122531326
1-(3,5-dichloro-2-phenylmethoxyphenyl)propan-2-amine
CID 60907532

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate?
The IUPAC name of [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate (CID 157107113) is [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate.
What is the SMILES notation for [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate?
The canonical SMILES for [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate is CCC(=O)N[C@H](COC(C)=O)Cc1cc2c(c(C)c1OCc1ccccc1)OCO2.
What is the InChIKey of [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate?
The InChIKey is JTFAHJMIGWAERI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-21(26)24-19(13-27-16(3)25)10-18-11-20-23(30-14-29-20)15(2)22(18)28-12-17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate?
[(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate has a molecular weight of 413.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-5-yl)-2-(propanoylamino)propyl] acetate is sourced from PubChem (CID 157107113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).