2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid

C18H25BrN2O3 — CID 129399201

IUPAC2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCCN(C(=O)CCc2ccccc2Br)CC1
InChIInChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)15-6-4-11-21(12-10-15)17(22)9-8-14-5-2-3-7-16(14)19/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyPUWQREZIJZFYBW-HNNXBMFYSA-N
MW397.31 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid

2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129399201) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129399201
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCCN(C(=O)CCc2ccccc2Br)CC1
InChIInChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)15-6-4-11-21(12-10-15)17(22)9-8-14-5-2-3-7-16(14)19/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyPUWQREZIJZFYBW-HNNXBMFYSA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129008279
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90616380
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid (CID 129399201) is 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CCCN(C(=O)CCc2ccccc2Br)CC1.
What is the InChIKey of 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is PUWQREZIJZFYBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)15-6-4-11-21(12-10-15)17(22)9-8-14-5-2-3-7-16(14)19/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 397.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129399201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).