[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate

C21H23NO5 — CID 8538058

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)10-15-4-6-16(7-5-15)21(24)27-14(3)20(23)22-17-8-9-18-19(11-17)26-12-25-18/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyLFZJBUUPYIOKAV-AWEZNQCLSA-N
MW369.42 g/mol
LogP3.80
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate (PubChem CID 8538058) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
PubChem CID8538058
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)10-15-4-6-16(7-5-15)21(24)27-14(3)20(23)22-17-8-9-18-19(11-17)26-12-25-18/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyLFZJBUUPYIOKAV-AWEZNQCLSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate (CID 8538058) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate is CC(C)Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate?
The InChIKey is LFZJBUUPYIOKAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(2)10-15-4-6-16(7-5-15)21(24)27-14(3)20(23)22-17-8-9-18-19(11-17)26-12-25-18/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.80, 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] 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 8538058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).