3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid

C15H22N2O4 — CID 104553144

IUPAC3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)N(C)C(C)CO
InChIInChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(19)20)15(21)16(3)12(2)10-18/h4-7,12,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyNWXSTGIJCQVFTL-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.71
Rot. Bonds6

About 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid

3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid (PubChem CID 104553144) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
PubChem CID104553144
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)N(C)C(C)CO
InChIInChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(19)20)15(21)16(3)12(2)10-18/h4-7,12,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyNWXSTGIJCQVFTL-UHFFFAOYSA-N
XLogP1.71
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
CID 115986444
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
CID 61203469
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
CID 62834411
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233

Frequently Asked Questions

What is the IUPAC name of 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid (CID 104553144) is 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)N(C)C(C)CO.
What is the InChIKey of 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid?
The InChIKey is NWXSTGIJCQVFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(19)20)15(21)16(3)12(2)10-18/h4-7,12,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid?
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid is sourced from PubChem (CID 104553144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).