3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid

C15H19N3O3 — CID 107274078

IUPAC3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11(9-10-16)18(2)15(21)17-13-6-4-3-5-12(13)7-8-14(19)20/h3-6,11H,7-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyFRWAHMKKTHYNFM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.47
Rot. Bonds6

About 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid

3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid (PubChem CID 107274078) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
PubChem CID107274078
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCC(CC#N)N(C)C(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11(9-10-16)18(2)15(21)17-13-6-4-3-5-12(13)7-8-14(19)20/h3-6,11H,7-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyFRWAHMKKTHYNFM-UHFFFAOYSA-N
XLogP2.47
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
CID 97320188
3-[2-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]propanoic acid
CID 107273983
2-[2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 104553186
3-[2-[[ethyl(2-methylpropyl)carbamoyl]amino]phenyl]propanoic acid
CID 107273985
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea
CID 97048359
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]phenyl]propanoic acid
CID 107274126
2-[(2-ethylphenyl)carbamoyl-methylamino]propanoic acid
CID 55096880
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid (CID 107274078) is 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid is CC(CC#N)N(C)C(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid?
The InChIKey is FRWAHMKKTHYNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(9-10-16)18(2)15(21)17-13-6-4-3-5-12(13)7-8-14(19)20/h3-6,11H,7-9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid?
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 107274078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).