3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid

C16H22N2O2 — CID 82330795

IUPAC3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-13(3)18(10-12(2)16(19)20)11-15-7-5-6-14(8-15)9-17/h5-8,12-13H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyAPMHELMGASIJKD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.88
Rot. Bonds7

About 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82330795) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82330795
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-13(3)18(10-12(2)16(19)20)11-15-7-5-6-14(8-15)9-17/h5-8,12-13H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyAPMHELMGASIJKD-UHFFFAOYSA-N
XLogP2.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330515
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321171
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid (CID 82330795) is 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid is CCC(C)N(Cc1cccc(C#N)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is APMHELMGASIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-13(3)18(10-12(2)16(19)20)11-15-7-5-6-14(8-15)9-17/h5-8,12-13H,4,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).