4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

C16H21NO3 — CID 43437578

IUPAC4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCN(C(=O)CC(C)(C(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C16H21NO3/c1-3-17(13-9-10-13)14(18)11-16(2,15(19)20)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,19,20)
InChIKeyQTSMEKIKISZRQM-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.43
Rot. Bonds6

About 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 43437578) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID43437578
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCCN(C(=O)CC(C)(C(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C16H21NO3/c1-3-17(13-9-10-13)14(18)11-16(2,15(19)20)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,19,20)
InChIKeyQTSMEKIKISZRQM-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopropyl(propyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437610
4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437636
2-methyl-4-oxo-2-phenyl-4-[propan-2-yl(propyl)amino]butanoic acid
CID 43437606
3-[cyclopropylmethyl(ethyl)amino]-2-methyl-2-phenylpropanoic acid
CID 63939484
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 115985474
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
N-cyclopropyl-2-(dibenzylamino)-N-ethylacetamide
CID 52675045
2-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]benzoic acid
CID 112568608
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
2-methyl-4-[methyl(3-methylbutyl)amino]-4-oxo-2-phenylbutanoic acid
CID 60948204

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (CID 43437578) is 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is CCN(C(=O)CC(C)(C(=O)O)c1ccccc1)C1CC1.
What is the InChIKey of 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is QTSMEKIKISZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-17(13-9-10-13)14(18)11-16(2,15(19)20)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 43437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).