2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid

C17H21NO5 — CID 119194609

IUPAC2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C17H21NO5/c19-16(18(11-17(20)21)13-4-5-13)7-3-12-2-6-14-15(10-12)23-9-1-8-22-14/h2,6,10,13H,1,3-5,7-9,11H2,(H,20,21)
InChIKeyHRNBVPYNQCMWLP-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds6

About 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid

2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid (PubChem CID 119194609) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
PubChem CID119194609
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C17H21NO5/c19-16(18(11-17(20)21)13-4-5-13)7-3-12-2-6-14-15(10-12)23-9-1-8-22-14/h2,6,10,13H,1,3-5,7-9,11H2,(H,20,21)
InChIKeyHRNBVPYNQCMWLP-UHFFFAOYSA-N
XLogP1.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
2-[cyclopropyl(3-phenylpropanoyl)amino]acetic acid
CID 54945801
2-[3-(4-chlorophenyl)propanoyl-cyclopropylamino]acetic acid
CID 119194779
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
2-[cyclopropyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 60826259
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944125
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid (CID 119194609) is 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid is O=C(O)CN(C(=O)CCc1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid?
The InChIKey is HRNBVPYNQCMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16(18(11-17(20)21)13-4-5-13)7-3-12-2-6-14-15(10-12)23-9-1-8-22-14/h2,6,10,13H,1,3-5,7-9,11H2,(H,20,21).
What are the key properties of 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid?
2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119194609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).