2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

C17H21NO4 — CID 119202169

IUPAC2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11-3-5-13(6-4-11)15(19)9-10-16(20)18(14-7-8-14)12(2)17(21)22/h3-6,12,14H,7-10H2,1-2H3,(H,21,22)
InChIKeyDAYWXPYXEVDSDB-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.42
Rot. Bonds7

About 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid

2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 119202169) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID119202169
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11-3-5-13(6-4-11)15(19)9-10-16(20)18(14-7-8-14)12(2)17(21)22/h3-6,12,14H,7-10H2,1-2H3,(H,21,22)
InChIKeyDAYWXPYXEVDSDB-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 120686387
2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
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N-methyl-4-(4-methylphenyl)-4-oxo-N-piperidin-4-ylbutanamide;hydrochloride
CID 119442940
2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
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2-[cyclopropyl-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]amino]propanoic acid
CID 122067047
2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid
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2-[3-(4-chloropyrazol-1-yl)propanoyl-cyclopropylamino]propanoic acid
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2-[cyclopropyl(methyl)amino]-1-(4-methylphenyl)ethanone
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CID 55001981

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (CID 119202169) is 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is Cc1ccc(C(=O)CCC(=O)N(C2CC2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is DAYWXPYXEVDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-3-5-13(6-4-11)15(19)9-10-16(20)18(14-7-8-14)12(2)17(21)22/h3-6,12,14H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 119202169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).