(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid

C16H23FN4O3 — CID 164527298

IUPAC(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCN1NCC(C)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H23FN4O3/c1-3-21-14(9(2)7-20-21)10-4-11(6-12(17)5-10)15(22)19-8-13(18)16(23)24/h4-6,9,13-14,20H,3,7-8,18H2,1-2H3,(H,19,22)(H,23,24)/t9?,13-,14?/m1/s1
InChIKeyAOPHQRJNCCXRKB-JRZRUSQNSA-N
MW338.38 g/mol
LogP0.48
Rot. Bonds6

About (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527298) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527298
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Name(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCN1NCC(C)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C16H23FN4O3/c1-3-21-14(9(2)7-20-21)10-4-11(6-12(17)5-10)15(22)19-8-13(18)16(23)24/h4-6,9,13-14,20H,3,7-8,18H2,1-2H3,(H,19,22)(H,23,24)/t9?,13-,14?/m1/s1
InChIKeyAOPHQRJNCCXRKB-JRZRUSQNSA-N
XLogP0.48
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate
CID 164526937
(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
CID 167115977
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
N-(2-aminopentyl)-3,5-difluorobenzamide
CID 115737672
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[4-fluoro-3-(1,3,5-trimethylpyrazolidin-4-yl)benzoyl]amino]propanoic acid
CID 167116046
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527298) is (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid is CCN1NCC(C)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is AOPHQRJNCCXRKB-JRZRUSQNSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-3-21-14(9(2)7-20-21)10-4-11(6-12(17)5-10)15(22)19-8-13(18)16(23)24/h4-6,9,13-14,20H,3,7-8,18H2,1-2H3,(H,19,22)(H,23,24)/t9?,13-,14?/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 338.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).