[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate

C19H18N2O6 — CID 2593966

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6/c1-12(20-18(23)13-5-3-2-4-6-13)19(24)25-10-17(22)21-14-7-8-15-16(9-14)27-11-26-15/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyUFTPNAXXEFWOAW-LBPRGKRZSA-N
MW370.36 g/mol
LogP1.72
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 2593966) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID2593966
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6/c1-12(20-18(23)13-5-3-2-4-6-13)19(24)25-10-17(22)21-14-7-8-15-16(9-14)27-11-26-15/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyUFTPNAXXEFWOAW-LBPRGKRZSA-N
XLogP1.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 2214195
1(3H)-Isobenzofuranone, 3-(1,3-benzodioxol-5-ylamino)-
CID 652596
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2161567
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
N-(1,3-benzodioxol-5-yl)-4-propoxybenzamide
CID 2225277
N-1,3-benzodioxol-5-yl-4-butoxybenzamide
CID 2233891
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-benzamidoacetate
CID 2352010
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2376789
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
CID 2562796

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 2593966) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is UFTPNAXXEFWOAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-12(20-18(23)13-5-3-2-4-6-13)19(24)25-10-17(22)21-14-7-8-15-16(9-14)27-11-26-15/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 370.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 2593966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).