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

C18H25BrN2O3 — CID 129399152

IUPAC2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)CCc2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)16-6-3-10-21(11-9-16)17(22)8-7-14-4-2-5-15(19)12-14/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNIPCNELMDRLUGT-MRXNPFEDSA-N
MW397.31 g/mol
LogP2.78
Rot. Bonds6

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

2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129399152) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129399152
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)CCc2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)16-6-3-10-21(11-9-16)17(22)8-7-14-4-2-5-15(19)12-14/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNIPCNELMDRLUGT-MRXNPFEDSA-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-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201
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
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
3-(3-bromophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 127122318
2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129008279
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251619

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid (CID 129399152) is 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CCCN(C(=O)CCc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is NIPCNELMDRLUGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-20(13-18(23)24)16-6-3-10-21(11-9-16)17(22)8-7-14-4-2-5-15(19)12-14/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of 2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4R)-1-[3-(3-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-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129399152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).