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

C22H21N3O3 — CID 141178395

IUPAC(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESN#Cc1cccc(C(=O)N2CC=C(c3cccc(C[C@H](N)C(=O)O)c3)CC2)c1
InChIInChI=1S/C22H21N3O3/c23-14-16-4-2-6-19(12-16)21(26)25-9-7-17(8-10-25)18-5-1-3-15(11-18)13-20(24)22(27)28/h1-7,11-12,20H,8-10,13,24H2,(H,27,28)/t20-/m0/s1
InChIKeyGPMILUULQOYUOV-FQEVSTJZSA-N
MW375.43 g/mol
LogP2.44
Rot. Bonds5

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

(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 141178395) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID141178395
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESN#Cc1cccc(C(=O)N2CC=C(c3cccc(C[C@H](N)C(=O)O)c3)CC2)c1
InChIInChI=1S/C22H21N3O3/c23-14-16-4-2-6-19(12-16)21(26)25-9-7-17(8-10-25)18-5-1-3-15(11-18)13-20(24)22(27)28/h1-7,11-12,20H,8-10,13,24H2,(H,27,28)/t20-/m0/s1
InChIKeyGPMILUULQOYUOV-FQEVSTJZSA-N
XLogP2.44
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-amino-3-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 141178412
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
CID 67196552
(3,4-dichlorophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 2568947
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
CID 68539164
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 141178395) is (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is N#Cc1cccc(C(=O)N2CC=C(c3cccc(C[C@H](N)C(=O)O)c3)CC2)c1.
What is the InChIKey of (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is GPMILUULQOYUOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-14-16-4-2-6-19(12-16)21(26)25-9-7-17(8-10-25)18-5-1-3-15(11-18)13-20(24)22(27)28/h1-7,11-12,20H,8-10,13,24H2,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 375.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 141178395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).