3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid

C13H15N3O4 — CID 66175112

IUPAC3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C(=O)NCC(C)(O)C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O4/c1-13(20,11(17)18)8-15-12(19)16(2)10-5-3-9(7-14)4-6-10/h3-6,20H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIEEKQQAVDYTKNZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.54
Rot. Bonds4

About 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66175112) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66175112
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C(=O)NCC(C)(O)C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O4/c1-13(20,11(17)18)8-15-12(19)16(2)10-5-3-9(7-14)4-6-10/h3-6,20H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIEEKQQAVDYTKNZ-UHFFFAOYSA-N
XLogP0.54
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-ethylphenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175310
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
N-(4-cyanophenyl)-2-(ethylamino)-N,2-dimethylpropanamide
CID 62982145
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
2-amino-N-(4-cyanophenyl)-N,2-dimethylbutanamide
CID 79811112
N-[4-[3-(4-cyanophenoxy)propoxy]phenyl]-N,2,2-trimethylpropanamide
CID 112827984

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66175112) is 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid is CN(C(=O)NCC(C)(O)C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is IEEKQQAVDYTKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(20,11(17)18)8-15-12(19)16(2)10-5-3-9(7-14)4-6-10/h3-6,20H,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66175112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).