2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid

C14H17N3O3 — CID 65263681

IUPAC2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,13(19)20)16-8-7-12(18)17-11-6-4-3-5-10(11)9-15/h3-6,16H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKFOBMOZTMGTJT-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.34
Rot. Bonds6

About 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid

2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid (PubChem CID 65263681) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid
PubChem CID65263681
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCCC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,13(19)20)16-8-7-12(18)17-11-6-4-3-5-10(11)9-15/h3-6,16H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKFOBMOZTMGTJT-UHFFFAOYSA-N
XLogP1.34
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanoanilino)-N-(2-cyanophenyl)propanamide
CID 109042807
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
6-amino-N-(2-cyanophenyl)-4,4-dimethylhexanamide
CID 65292791
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222454
3-(benzenesulfonamido)-N-(2-cyanophenyl)propanamide
CID 17225888
3-(4-chloroanilino)-N-(2-cyanophenyl)propanamide
CID 109038248
3-(2-cyanoanilino)-N-(2,3-dimethylphenyl)propanamide
CID 109036006
3-(2-cyanoanilino)-N-(4-cyanophenyl)propanamide
CID 109042814
N-(2-cyanophenyl)-3-[(4-methylphenyl)methylamino]propanamide
CID 109020067
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid (CID 65263681) is 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid is CC(C)(NCCC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The InChIKey is PKFOBMOZTMGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,13(19)20)16-8-7-12(18)17-11-6-4-3-5-10(11)9-15/h3-6,16H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid?
2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-cyanoanilino)-3-oxopropyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65263681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).