(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C18H21N3O3 — CID 51400028

IUPAC(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)cc1C
InChIInChI=1S/C18H21N3O3/c1-12-5-6-15(8-13(12)2)21-17(22)9-16(18(23)24)20-11-14-4-3-7-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyMGWTUZRQVAXALB-MRXNPFEDSA-N
MW327.38 g/mol
LogP2.27
Rot. Bonds7

About (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 51400028) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID51400028
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)cc1C
InChIInChI=1S/C18H21N3O3/c1-12-5-6-15(8-13(12)2)21-17(22)9-16(18(23)24)20-11-14-4-3-7-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyMGWTUZRQVAXALB-MRXNPFEDSA-N
XLogP2.27
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid with MolForge

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Related Compounds

4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
CID 2434239

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 51400028) is (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is Cc1ccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)cc1C.
What is the InChIKey of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is MGWTUZRQVAXALB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-5-6-15(8-13(12)2)21-17(22)9-16(18(23)24)20-11-14-4-3-7-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 51400028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).