[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate

C19H17FN2O6 — CID 7877737

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17FN2O6/c1-11(18(24)22-14-6-7-15-16(8-14)27-10-26-15)28-17(23)9-21-19(25)12-2-4-13(20)5-3-12/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m0/s1
InChIKeyVJCJWFSPTXOCBY-NSHDSACASA-N
MW388.35 g/mol
LogP1.85
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 7877737) has the molecular formula C19H17FN2O6 and a molecular weight of 388.35 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
PubChem CID7877737
Molecular FormulaC19H17FN2O6
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17FN2O6/c1-11(18(24)22-14-6-7-15-16(8-14)27-10-26-15)28-17(23)9-21-19(25)12-2-4-13(20)5-3-12/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m0/s1
InChIKeyVJCJWFSPTXOCBY-NSHDSACASA-N
XLogP1.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate 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
[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-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-(3,4-Dimethoxyanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 4430991
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 9442147
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 16296500
N-(1,3-benzodioxol-5-yl)-4-methylbenzamide
CID 675179

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate (CID 7877737) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate is C[C@H](OC(=O)CNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is VJCJWFSPTXOCBY-NSHDSACASA-N. The full InChI is InChI=1S/C19H17FN2O6/c1-11(18(24)22-14-6-7-15-16(8-14)27-10-26-15)28-17(23)9-21-19(25)12-2-4-13(20)5-3-12/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 388.35 g/mol, XLogP of 1.85, 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-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 7877737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).