4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid

C23H25NO5 — CID 120546930

IUPAC4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25NO5/c25-22(26)9-7-17(12-15-4-2-1-3-5-15)24-23(27)19-14-18(19)16-6-8-20-21(13-16)29-11-10-28-20/h1-6,8,13,17-19H,7,9-12,14H2,(H,24,27)(H,25,26)
InChIKeyKCMJWPIIFKZAOG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.15
Rot. Bonds8

About 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid (PubChem CID 120546930) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
PubChem CID120546930
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H25NO5/c25-22(26)9-7-17(12-15-4-2-1-3-5-15)24-23(27)19-14-18(19)16-6-8-20-21(13-16)29-11-10-28-20/h1-6,8,13,17-19H,7,9-12,14H2,(H,24,27)(H,25,26)
InChIKeyKCMJWPIIFKZAOG-UHFFFAOYSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
CID 120547279
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 119372319
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 125131749
N-(2-aminophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119422715
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564617
cis-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
CID 71999347

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid (CID 120546930) is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)C1CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is KCMJWPIIFKZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c25-22(26)9-7-17(12-15-4-2-1-3-5-15)24-23(27)19-14-18(19)16-6-8-20-21(13-16)29-11-10-28-20/h1-6,8,13,17-19H,7,9-12,14H2,(H,24,27)(H,25,26).
What are the key properties of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid?
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).