3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid

C16H24N2O3 — CID 61196799

IUPAC3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
SMILESCCC(C)N(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-13(3)17(4)16(21)18(11-10-15(19)20)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyNSQUZAPBIBZZNA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.13
Rot. Bonds6

About 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid

3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid (PubChem CID 61196799) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
PubChem CID61196799
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
SMILESCCC(C)N(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-13(3)17(4)16(21)18(11-10-15(19)20)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyNSQUZAPBIBZZNA-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
CID 61203469
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
2-(N-[butan-2-yl(methyl)carbamoyl]-4-hydroxyanilino)acetic acid
CID 61194384
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-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(4-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059736
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382

Frequently Asked Questions

What is the IUPAC name of 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid (CID 61196799) is 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid is CCC(C)N(C)C(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid?
The InChIKey is NSQUZAPBIBZZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-13(3)17(4)16(21)18(11-10-15(19)20)14-8-6-12(2)7-9-14/h6-9,13H,5,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid?
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid is sourced from PubChem (CID 61196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).