2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid

C19H26N2O5 — CID 129342522

IUPAC2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
SMILESCOCc1cccc(C(=O)N2CCC[C@@H](N(CC(=O)O)C(C)=O)CC2)c1
InChIInChI=1S/C19H26N2O5/c1-14(22)21(12-18(23)24)17-7-4-9-20(10-8-17)19(25)16-6-3-5-15(11-16)13-26-2/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyUGEIMTCSHRDMHH-QGZVFWFLSA-N
MW362.43 g/mol
LogP1.76
Rot. Bonds6

About 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid (PubChem CID 129342522) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
PubChem CID129342522
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
SMILESCOCc1cccc(C(=O)N2CCC[C@@H](N(CC(=O)O)C(C)=O)CC2)c1
InChIInChI=1S/C19H26N2O5/c1-14(22)21(12-18(23)24)17-7-4-9-20(10-8-17)19(25)16-6-3-5-15(11-16)13-26-2/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyUGEIMTCSHRDMHH-QGZVFWFLSA-N
XLogP1.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
[4-(diethylaminomethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 51082943
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
[(3R)-3-aminopyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119413252
[1-[3-(methoxymethyl)benzoyl]piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 51098117
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 78850073
[3-(methoxymethyl)phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 86920457

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid (CID 129342522) is 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid is COCc1cccc(C(=O)N2CCC[C@@H](N(CC(=O)O)C(C)=O)CC2)c1.
What is the InChIKey of 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is UGEIMTCSHRDMHH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-14(22)21(12-18(23)24)17-7-4-9-20(10-8-17)19(25)16-6-3-5-15(11-16)13-26-2/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129342522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).