(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid

C12H13N3O3 — CID 83194298

IUPAC(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(17)18)14-7-11(16)15-10-5-3-2-4-9(10)6-13/h2-5,8,14H,7H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyGWOGBZBHZZXGGK-QMMMGPOBSA-N
MW247.25 g/mol
LogP0.56
Rot. Bonds5

About (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194298) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194298
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(17)18)14-7-11(16)15-10-5-3-2-4-9(10)6-13/h2-5,8,14H,7H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyGWOGBZBHZZXGGK-QMMMGPOBSA-N
XLogP0.56
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62697185
N-(2-cyanophenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392611
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
(2S)-2-[[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]propanoic acid
CID 83194689
N-(2-cyanophenyl)-2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetamide
CID 8922928
N-(2-cyanophenyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086016
N-(2-cyanophenyl)-2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9133316
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid (CID 83194298) is (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid is C[C@H](NCC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is GWOGBZBHZZXGGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(12(17)18)14-7-11(16)15-10-5-3-2-4-9(10)6-13/h2-5,8,14H,7H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).