3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid

C19H20N2O3 — CID 122066362

IUPAC3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(Cc1cccc(-c2cccnc2)c1)C1CC1
InChIInChI=1S/C19H20N2O3/c1-13(19(23)24)18(22)21(17-7-8-17)12-14-4-2-5-15(10-14)16-6-3-9-20-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H,23,24)
InChIKeyPONJDLXZHNUFEW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.96
Rot. Bonds6

About 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid

3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122066362) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122066362
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(Cc1cccc(-c2cccnc2)c1)C1CC1
InChIInChI=1S/C19H20N2O3/c1-13(19(23)24)18(22)21(17-7-8-17)12-14-4-2-5-15(10-14)16-6-3-9-20-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H,23,24)
InChIKeyPONJDLXZHNUFEW-UHFFFAOYSA-N
XLogP2.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopropyl(pyridin-3-ylmethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497568
N-cyclopropyl-2-hydroxy-N-[(3-pyridin-3-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110016422
2-bromo-N-cyclopropyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 54874663
3-(3-but-3-ynyldiazirin-3-yl)-N-cyclopropyl-N-[(3-pyridin-3-ylphenyl)methyl]propanamide
CID 166409284
N-cyclopropyl-4-[3-(dimethylamino)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 119064910
N,2-dimethyl-3-[methyl-[(3-pyridin-3-ylphenyl)methyl]amino]propanamide
CID 75439559
(2S)-2-amino-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 171702919
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
1,1,1-trifluoropropan-2-yl N-methyl-N-[(3-pyridin-3-ylphenyl)methyl]carbamate
CID 135248757
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
CID 68942481
N-cyclopropyl-2-(3,4-difluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51096504
1-(3-pyridin-3-ylphenyl)propan-2-amine
CID 131562841

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid (CID 122066362) is 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(Cc1cccc(-c2cccnc2)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is PONJDLXZHNUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13(19(23)24)18(22)21(17-7-8-17)12-14-4-2-5-15(10-14)16-6-3-9-20-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H,23,24).
What are the key properties of 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid?
3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3-pyridin-3-ylphenyl)methyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).