3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid

C16H24N2O3 — CID 61203469

IUPAC3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
SMILESCCCC(C)N(C)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-8-13(2)17(3)16(21)18(12-11-15(19)20)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,19,20)
InChIKeyUIDOBKUEZPRBNO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.21
Rot. Bonds7

About 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid

3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid (PubChem CID 61203469) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
PubChem CID61203469
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
SMILESCCCC(C)N(C)C(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-8-13(2)17(3)16(21)18(12-11-15(19)20)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,19,20)
InChIKeyUIDOBKUEZPRBNO-UHFFFAOYSA-N
XLogP3.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
3-(N-[(2S)-2-aminobutanoyl]anilino)propanoic acid
CID 79023442
4-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)butanoic acid
CID 62335673
3-(N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)propanoic acid
CID 60839757
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926

Frequently Asked Questions

What is the IUPAC name of 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid (CID 61203469) is 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid is CCCC(C)N(C)C(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid?
The InChIKey is UIDOBKUEZPRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-8-13(2)17(3)16(21)18(12-11-15(19)20)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid?
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid is sourced from PubChem (CID 61203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).