(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide

C17H22N4O4 — CID 124725225

IUPAC(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
SMILESCC(C)[C@@H](Cn1nccn1)NC(=O)[C@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O4/c1-11(2)14(9-21-18-6-7-19-21)20-17(22)12(3)25-13-4-5-15-16(8-13)24-10-23-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyDEXRQGGPNIRPIW-GXTWGEPZSA-N
MW346.39 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide

(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide (PubChem CID 124725225) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
PubChem CID124725225
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
SMILESCC(C)[C@@H](Cn1nccn1)NC(=O)[C@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O4/c1-11(2)14(9-21-18-6-7-19-21)20-17(22)12(3)25-13-4-5-15-16(8-13)24-10-23-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyDEXRQGGPNIRPIW-GXTWGEPZSA-N
XLogP1.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]propanamide
CID 135102133
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide (CID 124725225) is (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide is CC(C)[C@@H](Cn1nccn1)NC(=O)[C@H](C)Oc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
The InChIKey is DEXRQGGPNIRPIW-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)14(9-21-18-6-7-19-21)20-17(22)12(3)25-13-4-5-15-16(8-13)24-10-23-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,20,22)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide?
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide has a molecular weight of 346.39 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide is sourced from PubChem (CID 124725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).