3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid

C16H24N2O3 — CID 122017579

IUPAC3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
SMILESCCC(Cc1ccc(C)cc1)N(C)C(=O)NCCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-14(11-13-7-5-12(2)6-8-13)18(3)16(21)17-10-9-15(19)20/h5-8,14H,4,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNDDAUXSDTVYLSA-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds7

About 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid

3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid (PubChem CID 122017579) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
PubChem CID122017579
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
SMILESCCC(Cc1ccc(C)cc1)N(C)C(=O)NCCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-14(11-13-7-5-12(2)6-8-13)18(3)16(21)17-10-9-15(19)20/h5-8,14H,4,9-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNDDAUXSDTVYLSA-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
3-ethyl-1-methyl-1-(1-phenylbutan-2-yl)urea
CID 71994481
4-(aminomethyl)-N-methyl-N-[(2S)-1-(4-methylphenyl)butan-2-yl]benzamide
CID 97235291
N,2-dimethyl-3-(methylamino)-N-[1-(4-methylphenyl)butan-2-yl]propanamide
CID 119806881
4-(aminomethyl)-N-methyl-N-[1-(4-methylphenyl)butan-2-yl]benzamide;hydrochloride
CID 75429854
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059736
N-methyl-N-[1-(4-methylphenyl)butan-2-yl]-1H-pyrazole-4-carboxamide
CID 122142637
N-methyl-N-[(2R)-1-(4-methylphenyl)butan-2-yl]-1H-pyrazole-4-carboxamide
CID 124607313
1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)-1-[1-(4-methylphenyl)butan-2-yl]urea
CID 71869813
3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
CID 84751593
3-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119177620

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid (CID 122017579) is 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid is CCC(Cc1ccc(C)cc1)N(C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid?
The InChIKey is NDDAUXSDTVYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-14(11-13-7-5-12(2)6-8-13)18(3)16(21)17-10-9-15(19)20/h5-8,14H,4,9-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid?
3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122017579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).