3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid

C16H22N2O3 — CID 82330810

IUPAC3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-15(11-19)18(9-12(2)16(20)21)10-14-6-4-5-13(7-14)8-17/h4-7,12,15,19H,3,9-11H2,1-2H3,(H,20,21)
InChIKeyYWMAFOUPGJKINO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.85
Rot. Bonds8

About 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid

3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82330810) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
PubChem CID82330810
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(Cc1cccc(C#N)c1)CC(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-15(11-19)18(9-12(2)16(20)21)10-14-6-4-5-13(7-14)8-17/h4-7,12,15,19H,3,9-11H2,1-2H3,(H,20,21)
InChIKeyYWMAFOUPGJKINO-UHFFFAOYSA-N
XLogP1.85
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330515
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321171
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid (CID 82330810) is 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid is CCC(CO)N(Cc1cccc(C#N)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is YWMAFOUPGJKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-15(11-19)18(9-12(2)16(20)21)10-14-6-4-5-13(7-14)8-17/h4-7,12,15,19H,3,9-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid?
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).