(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid

C16H18FN3O3 — CID 97202880

IUPAC(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid
SMILESCC(=O)c1cccc([C@@H](C(=O)O)N(C)Cc2nccn2C)c1F
InChIInChI=1S/C16H18FN3O3/c1-10(21)11-5-4-6-12(14(11)17)15(16(22)23)20(3)9-13-18-7-8-19(13)2/h4-8,15H,9H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyNMAJJVHQUFFAGK-HNNXBMFYSA-N
MW319.34 g/mol
LogP2.02
Rot. Bonds6

About (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid

(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid (PubChem CID 97202880) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid
PubChem CID97202880
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid
SMILESCC(=O)c1cccc([C@@H](C(=O)O)N(C)Cc2nccn2C)c1F
InChIInChI=1S/C16H18FN3O3/c1-10(21)11-5-4-6-12(14(11)17)15(16(22)23)20(3)9-13-18-7-8-19(13)2/h4-8,15H,9H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyNMAJJVHQUFFAGK-HNNXBMFYSA-N
XLogP2.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75369079
(1R)-1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 97211639
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
3-bromo-N-cyclopropyl-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 106545014
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 45177870
2-hydroxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 155954257
N,N-dimethyl-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-2-phenylacetamide
CID 56510165
(1S)-1-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]phenyl]ethanol
CID 63371947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid (CID 97202880) is (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid is CC(=O)c1cccc([C@@H](C(=O)O)N(C)Cc2nccn2C)c1F.
What is the InChIKey of (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid?
The InChIKey is NMAJJVHQUFFAGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10(21)11-5-4-6-12(14(11)17)15(16(22)23)20(3)9-13-18-7-8-19(13)2/h4-8,15H,9H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid?
(2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid has a molecular weight of 319.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetyl-2-fluorophenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97202880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).