(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C21H21FN2O3 — CID 141178412

IUPAC(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O3/c22-18-7-5-17(6-8-18)20(25)24-11-9-16(10-12-24)15-3-1-14(2-4-15)13-19(23)21(26)27/h1-9,19H,10-13,23H2,(H,26,27)/t19-/m0/s1
InChIKeyGNCWARVLIBODRK-IBGZPJMESA-N
MW368.41 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 141178412) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID141178412
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H21FN2O3/c22-18-7-5-17(6-8-18)20(25)24-11-9-16(10-12-24)15-3-1-14(2-4-15)13-19(23)21(26)27/h1-9,19H,10-13,23H2,(H,26,27)/t19-/m0/s1
InChIKeyGNCWARVLIBODRK-IBGZPJMESA-N
XLogP2.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
2-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399096
(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 141178395
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70769674
N,N-diethyl-2-fluoro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 86911291
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
[4-(difluoromethylsulfonyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167129
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 141178412) is (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(C2=CCN(C(=O)c3ccc(F)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is GNCWARVLIBODRK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-18-7-5-17(6-8-18)20(25)24-11-9-16(10-12-24)15-3-1-14(2-4-15)13-19(23)21(26)27/h1-9,19H,10-13,23H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 368.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 141178412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).