(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid

C19H21N3O4 — CID 95395726

IUPAC(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc2c(cc1=O)CCCC2)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21N3O4/c23-17(20-16(19(25)26)10-13-6-2-1-3-7-13)12-22-18(24)11-14-8-4-5-9-15(14)21-22/h1-3,6-7,11,16H,4-5,8-10,12H2,(H,20,23)(H,25,26)/t16-/m1/s1
InChIKeyLPAVZNSKIJSMMI-MRXNPFEDSA-N
MW355.39 g/mol
LogP0.93
Rot. Bonds6

About (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 95395726) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID95395726
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1nc2c(cc1=O)CCCC2)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21N3O4/c23-17(20-16(19(25)26)10-13-6-2-1-3-7-13)12-22-18(24)11-14-8-4-5-9-15(14)21-22/h1-3,6-7,11,16H,4-5,8-10,12H2,(H,20,23)(H,25,26)/t16-/m1/s1
InChIKeyLPAVZNSKIJSMMI-MRXNPFEDSA-N
XLogP0.93
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952
N-(3,3-diphenylpropyl)-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 52900698
N-[(2R)-6-methylheptan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52902394
N-cyclopropyl-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 75465729
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 122277144
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
N-(2-ethylphenyl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)acetamide
CID 22425572
N-[(2-chlorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900423
(2S)-2-[[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 52901301
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 75465953
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 110204696

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid (CID 95395726) is (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid is O=C(Cn1nc2c(cc1=O)CCCC2)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LPAVZNSKIJSMMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-17(20-16(19(25)26)10-13-6-2-1-3-7-13)12-22-18(24)11-14-8-4-5-9-15(14)21-22/h1-3,6-7,11,16H,4-5,8-10,12H2,(H,20,23)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 355.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 95395726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).