[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

C20H20N2O6 — CID 9363829

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O6/c1-12-4-3-5-14(8-12)20(25)21-10-18(23)28-13(2)19(24)22-15-6-7-16-17(9-15)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyIOHNBLWWOLIWED-ZDUSSCGKSA-N
MW384.39 g/mol
LogP2.02
Rot. Bonds6

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

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363829) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363829
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O6/c1-12-4-3-5-14(8-12)20(25)21-10-18(23)28-13(2)19(24)22-15-6-7-16-17(9-15)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t13-/m0/s1
InChIKeyIOHNBLWWOLIWED-ZDUSSCGKSA-N
XLogP2.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363899
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 4856503

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363829) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is IOHNBLWWOLIWED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-4-3-5-14(8-12)20(25)21-10-18(23)28-13(2)19(24)22-15-6-7-16-17(9-15)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 384.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).