(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide

C14H15F2N3O5 — CID 58709586

IUPAC(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H15F2N3O5/c1-18-13(22)8(6-11(17)20)19-12(21)5-7-2-3-9-10(4-7)24-14(15,16)23-9/h2-4,8H,5-6H2,1H3,(H2,17,20)(H,18,22)(H,19,21)/t8-/m0/s1
InChIKeyCONHSTPKMUCDLK-QMMMGPOBSA-N
MW343.29 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide

(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide (PubChem CID 58709586) has the molecular formula C14H15F2N3O5 and a molecular weight of 343.29 g/mol. Its IUPAC name is (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
PubChem CID58709586
Molecular FormulaC14H15F2N3O5
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
SMILESCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H15F2N3O5/c1-18-13(22)8(6-11(17)20)19-12(21)5-7-2-3-9-10(4-7)24-14(15,16)23-9/h2-4,8H,5-6H2,1H3,(H2,17,20)(H,18,22)(H,19,21)/t8-/m0/s1
InChIKeyCONHSTPKMUCDLK-QMMMGPOBSA-N
XLogP-0.34
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide with MolForge

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Related Compounds

(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
(2S)-N-methyl-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]butanediamide
CID 58709460
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
(2S)-2-[[2-(2-ethenylphenyl)acetyl]amino]-N-methylbutanediamide;methanamine
CID 162183869
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 136549867
(2S)-N-methyl-2-[[2-[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]acetyl]amino]butanediamide
CID 58709557
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(2S)-N-methyl-2-[[2-(3-phenylphenoxy)acetyl]amino]butanediamide
CID 58709545
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide?
The IUPAC name of (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide (CID 58709586) is (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide.
What is the SMILES notation for (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide?
The canonical SMILES for (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide?
The InChIKey is CONHSTPKMUCDLK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F2N3O5/c1-18-13(22)8(6-11(17)20)19-12(21)5-7-2-3-9-10(4-7)24-14(15,16)23-9/h2-4,8H,5-6H2,1H3,(H2,17,20)(H,18,22)(H,19,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide?
(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide has a molecular weight of 343.29 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide is sourced from PubChem (CID 58709586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).