(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid

C16H23FN4O3 — CID 167116046

IUPAC(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid
SMILESCC1NN(C)C(C)C1c1cc(C(=O)NC[C@@H](N)C(=O)O)ccc1F
InChIInChI=1S/C16H23FN4O3/c1-8-14(9(2)21(3)20-8)11-6-10(4-5-12(11)17)15(22)19-7-13(18)16(23)24/h4-6,8-9,13-14,20H,7,18H2,1-3H3,(H,19,22)(H,23,24)/t8?,9?,13-,14?/m1/s1
InChIKeyKLWYOXOMENCYJO-UYNZEQDHSA-N
MW338.38 g/mol
LogP0.28
Rot. Bonds5

About (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid

(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid (PubChem CID 167116046) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid
PubChem CID167116046
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Name(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid
SMILESCC1NN(C)C(C)C1c1cc(C(=O)NC[C@@H](N)C(=O)O)ccc1F
InChIInChI=1S/C16H23FN4O3/c1-8-14(9(2)21(3)20-8)11-6-10(4-5-12(11)17)15(22)19-7-13(18)16(23)24/h4-6,8-9,13-14,20H,7,18H2,1-3H3,(H,19,22)(H,23,24)/t8?,9?,13-,14?/m1/s1
InChIKeyKLWYOXOMENCYJO-UYNZEQDHSA-N
XLogP0.28
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
3-amino-N-(2,3-dimethylbutyl)-4-fluorobenzamide
CID 64568397
3-amino-N-(2-cyclopropylpropyl)-4-fluorobenzamide
CID 113266416
N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527298
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
N-(2-amino-2-cyclopropylethyl)-4-fluoro-3-methylbenzamide
CID 63767461
(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
CID 167115977
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid (CID 167116046) is (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid is CC1NN(C)C(C)C1c1cc(C(=O)NC[C@@H](N)C(=O)O)ccc1F.
What is the InChIKey of (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid?
The InChIKey is KLWYOXOMENCYJO-UYNZEQDHSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-8-14(9(2)21(3)20-8)11-6-10(4-5-12(11)17)15(22)19-7-13(18)16(23)24/h4-6,8-9,13-14,20H,7,18H2,1-3H3,(H,19,22)(H,23,24)/t8?,9?,13-,14?/m1/s1.
What are the key properties of (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid has a molecular weight of 338.38 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 167116046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).