(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C17H16N4O3 — CID 7592387

IUPAC(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESN#Cc1ccccc1NC(=O)C[C@H](NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H16N4O3/c18-9-13-5-1-2-6-14(13)21-16(22)8-15(17(23)24)20-11-12-4-3-7-19-10-12/h1-7,10,15,20H,8,11H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyCOJIKSHPJBOJJB-HNNXBMFYSA-N
MW324.34 g/mol
LogP1.52
Rot. Bonds7

About (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 7592387) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID7592387
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESN#Cc1ccccc1NC(=O)C[C@H](NCc1cccnc1)C(=O)O
InChIInChI=1S/C17H16N4O3/c18-9-13-5-1-2-6-14(13)21-16(22)8-15(17(23)24)20-11-12-4-3-7-19-10-12/h1-7,10,15,20H,8,11H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyCOJIKSHPJBOJJB-HNNXBMFYSA-N
XLogP1.52
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
N-(2-cyanophenyl)-3-pyridin-3-ylpropanamide
CID 110864606
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 7592387) is (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is N#Cc1ccccc1NC(=O)C[C@H](NCc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is COJIKSHPJBOJJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4O3/c18-9-13-5-1-2-6-14(13)21-16(22)8-15(17(23)24)20-11-12-4-3-7-19-10-12/h1-7,10,15,20H,8,11H2,(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 324.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 7592387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).