3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid

C16H24N2O3 — CID 60840433

IUPAC3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
SMILESCCC(C)NC(=O)C(C)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-12(2)17-16(21)13(3)18(11-10-15(19)20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQFUVUPYJWMOGPZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.27
Rot. Bonds8

About 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid

3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid (PubChem CID 60840433) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
PubChem CID60840433
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid
SMILESCCC(C)NC(=O)C(C)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-4-12(2)17-16(21)13(3)18(11-10-15(19)20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQFUVUPYJWMOGPZ-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840258
2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide
CID 43318758
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
(2R)-N-[(2R)-butan-2-yl]-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100626772
N-butan-2-yl-2,2-diphenylacetamide
CID 3094060
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
N-butan-2-yl-2-(dimethylamino)-2-phenylacetamide
CID 110406838

Frequently Asked Questions

What is the IUPAC name of 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The IUPAC name of 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid (CID 60840433) is 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid is CCC(C)NC(=O)C(C)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
The InChIKey is QFUVUPYJWMOGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-12(2)17-16(21)13(3)18(11-10-15(19)20)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid?
3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]anilino)propanoic acid is sourced from PubChem (CID 60840433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).