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

C18H21N3O3 — CID 748918

IUPAC(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1C
InChIInChI=1S/C18H21N3O3/c1-12-5-3-7-15(13(12)2)21-17(22)9-16(18(23)24)20-11-14-6-4-8-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyKJRRTBATBGWNET-MRXNPFEDSA-N
MW327.38 g/mol
LogP2.27
Rot. Bonds7

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

(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 748918) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID748918
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1C
InChIInChI=1S/C18H21N3O3/c1-12-5-3-7-15(13(12)2)21-17(22)9-16(18(23)24)20-11-14-6-4-8-19-10-14/h3-8,10,16,20H,9,11H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyKJRRTBATBGWNET-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

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Related Compounds

(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
3-(2,3-dimethylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023524
(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 41397640
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
N-(2,3-dimethylphenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052418
2-(benzylamino)-N-(2,3-dimethylphenyl)acetamide
CID 54813873

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 748918) is (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is Cc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1C.
What is the InChIKey of (2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is KJRRTBATBGWNET-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-5-3-7-15(13(12)2)21-17(22)9-16(18(23)24)20-11-14-6-4-8-19-10-14/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-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
(2R)-4-(2,3-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-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 748918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).