2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid

C16H21NO4 — CID 62695722

IUPAC2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
SMILESCc1cc(C)cc(OCCC(=O)NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C16H21NO4/c1-10-7-11(2)9-13(8-10)21-6-5-14(18)17-15(16(19)20)12-3-4-12/h7-9,12,15H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMTRUSPITMVGTFY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds7

About 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid

2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid (PubChem CID 62695722) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
PubChem CID62695722
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
SMILESCc1cc(C)cc(OCCC(=O)NC(C(=O)O)C2CC2)c1
InChIInChI=1S/C16H21NO4/c1-10-7-11(2)9-13(8-10)21-6-5-14(18)17-15(16(19)20)12-3-4-12/h7-9,12,15H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMTRUSPITMVGTFY-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-chlorophenoxy)propanoylamino]-2-cyclopropylacetic acid
CID 62696320
3-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931199
2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
CID 62697266
methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 87040329
ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 61344778
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
2-cyclopropyl-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]acetic acid
CID 62695176
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
2-(butanoylamino)-2-cyclopropylacetic acid
CID 62694942
2-cyclopropyl-2-[[2-(2-phenoxyethoxy)acetyl]amino]acetic acid
CID 119213147
N-[2-(aminomethyl)cyclopentyl]-3-(3,5-dimethylphenoxy)propanamide
CID 119603780
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid (CID 62695722) is 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid is Cc1cc(C)cc(OCCC(=O)NC(C(=O)O)C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid?
The InChIKey is MTRUSPITMVGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-7-11(2)9-13(8-10)21-6-5-14(18)17-15(16(19)20)12-3-4-12/h7-9,12,15H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid?
2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid is sourced from PubChem (CID 62695722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).