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

C20H19NO5 — CID 119372319

IUPAC(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19NO5/c22-19(21-18(20(23)24)12-4-2-1-3-5-12)15-11-14(15)13-6-7-16-17(10-13)26-9-8-25-16/h1-7,10,14-15,18H,8-9,11H2,(H,21,22)(H,23,24)/t14?,15?,18-/m0/s1
InChIKeyATFUHOUYWZYRSK-JMLCCBQJSA-N
MW353.37 g/mol
LogP2.50
Rot. Bonds5

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

(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid (PubChem CID 119372319) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
PubChem CID119372319
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19NO5/c22-19(21-18(20(23)24)12-4-2-1-3-5-12)15-11-14(15)13-6-7-16-17(10-13)26-9-8-25-16/h1-7,10,14-15,18H,8-9,11H2,(H,21,22)(H,23,24)/t14?,15?,18-/m0/s1
InChIKeyATFUHOUYWZYRSK-JMLCCBQJSA-N
XLogP2.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-5-phenylpentanoic acid
CID 120546930
N-(2-aminophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119422715
cis-(1S,2R)-N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
CID 100843088
trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 124588385
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
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119618941
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-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119453757
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid (CID 119372319) is (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid?
The InChIKey is ATFUHOUYWZYRSK-JMLCCBQJSA-N. The full InChI is InChI=1S/C20H19NO5/c22-19(21-18(20(23)24)12-4-2-1-3-5-12)15-11-14(15)13-6-7-16-17(10-13)26-9-8-25-16/h1-7,10,14-15,18H,8-9,11H2,(H,21,22)(H,23,24)/t14?,15?,18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid has a molecular weight of 353.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119372319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).