(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid

C17H23ClN2O3 — CID 166270454

IUPAC(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCCCCC1Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H23ClN2O3/c18-14-8-4-3-6-12(14)10-13-7-2-1-5-9-20(13)16(21)11-15(19)17(22)23/h3-4,6,8,13,15H,1-2,5,7,9-11,19H2,(H,22,23)/t13?,15-/m0/s1
InChIKeyDXGCSVOZHSHQKK-WUJWULDRSA-N
MW338.83 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid

(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid (PubChem CID 166270454) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid
PubChem CID166270454
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Name(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCCCCC1Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H23ClN2O3/c18-14-8-4-3-6-12(14)10-13-7-2-1-5-9-20(13)16(21)11-15(19)17(22)23/h3-4,6,8,13,15H,1-2,5,7,9-11,19H2,(H,22,23)/t13?,15-/m0/s1
InChIKeyDXGCSVOZHSHQKK-WUJWULDRSA-N
XLogP2.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 124685548
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
2-(2-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 136524926
4-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564416
4-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564415
1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-3-(1,3-dimethylpyrazol-4-yl)propan-1-one
CID 95350150
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-morpholin-2-ylethanone
CID 122148242
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937739
(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
CID 143290719
[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 94813125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid (CID 166270454) is (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid is N[C@@H](CC(=O)N1CCCCCC1Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid?
The InChIKey is DXGCSVOZHSHQKK-WUJWULDRSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-14-8-4-3-6-12(14)10-13-7-2-1-5-9-20(13)16(21)11-15(19)17(22)23/h3-4,6,8,13,15H,1-2,5,7,9-11,19H2,(H,22,23)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid has a molecular weight of 338.83 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-[(2-chlorophenyl)methyl]azepan-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166270454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).