3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid

C14H19N3O4 — CID 60840258

IUPAC3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
SMILESCNC(=O)NC(=O)C(C)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19N3O4/c1-10(13(20)16-14(21)15-2)17(9-8-12(18)19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)(H2,15,16,20,21)
InChIKeyPYAQLDBMRQCYSW-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.81
Rot. Bonds6

About 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid

3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid (PubChem CID 60840258) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
PubChem CID60840258
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
SMILESCNC(=O)NC(=O)C(C)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19N3O4/c1-10(13(20)16-14(21)15-2)17(9-8-12(18)19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)(H2,15,16,20,21)
InChIKeyPYAQLDBMRQCYSW-UHFFFAOYSA-N
XLogP0.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840433
3-[methyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 60987240
2-(4-amino-N-propylanilino)-N-(methylcarbamoyl)propanamide
CID 63233816
2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60840590
(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide
CID 94184029
N-(methylcarbamoyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 18083553
(2S)-N-(methylcarbamoyl)-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 37115733
2-[3-(N-methylanilino)propylamino]-N-(methylcarbamoyl)propanamide
CID 43089232
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
3-[N-(1-cyclohexylethyl)anilino]propanoic acid
CID 65059416
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163

Frequently Asked Questions

What is the IUPAC name of 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The IUPAC name of 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid (CID 60840258) is 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid is CNC(=O)NC(=O)C(C)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The InChIKey is PYAQLDBMRQCYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(13(20)16-14(21)15-2)17(9-8-12(18)19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)(H2,15,16,20,21).
What are the key properties of 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid is sourced from PubChem (CID 60840258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).