3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid

C16H24N2O3 — CID 61196438

IUPAC3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)N(C)CC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)11-17(4)16(21)18(10-9-15(19)20)14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,19,20)
InChIKeyMCJVZSPNGBUWPC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.98
Rot. Bonds6

About 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid

3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid (PubChem CID 61196438) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
PubChem CID61196438
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)N(C)CC(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)11-17(4)16(21)18(10-9-15(19)20)14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,19,20)
InChIKeyMCJVZSPNGBUWPC-UHFFFAOYSA-N
XLogP2.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)propanoic acid
CID 62338366
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
(4-methylphenyl)-(2-methylpropyl)carbamic acid;yttrium
CID 161236037
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[4-methyl-N-[3-(propan-2-ylamino)propanoyl]anilino]propanoic acid
CID 61159717
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
4-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)butanoic acid
CID 62335673
2-(N-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methylanilino)acetic acid
CID 63700444
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid (CID 61196438) is 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)N(C)CC(C)C)cc1.
What is the InChIKey of 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid?
The InChIKey is MCJVZSPNGBUWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)11-17(4)16(21)18(10-9-15(19)20)14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid?
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid is sourced from PubChem (CID 61196438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).