(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid

C17H21FN2O4 — CID 124681537

IUPAC(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)N1C[C@H](C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C17H21FN2O4/c1-10(2)20-9-12(7-15(20)21)17(24)19-14(8-16(22)23)11-3-5-13(18)6-4-11/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,24)(H,22,23)/t12-,14+/m1/s1
InChIKeyUZOWUCQISIHQHA-OCCSQVGLSA-N
MW336.36 g/mol
LogP1.71
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid

(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 124681537) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID124681537
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)N1C[C@H](C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C17H21FN2O4/c1-10(2)20-9-12(7-15(20)21)17(24)19-14(8-16(22)23)11-3-5-13(18)6-4-11/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,24)(H,22,23)/t12-,14+/m1/s1
InChIKeyUZOWUCQISIHQHA-OCCSQVGLSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219
(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124682952
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(3S)-N-[2-(4-fluorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401620
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
(3R)-1-ethyl-5-oxo-N-[(1R)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 124515907
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333
(2S)-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]pentanedioic acid
CID 61153323
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995689

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid (CID 124681537) is (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid is CC(C)N1C[C@H](C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)CC1=O.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is UZOWUCQISIHQHA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-10(2)20-9-12(7-15(20)21)17(24)19-14(8-16(22)23)11-3-5-13(18)6-4-11/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,24)(H,22,23)/t12-,14+/m1/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 336.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124681537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).