2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid

C16H23NO4 — CID 60831350

IUPAC2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(C)c1OCCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)17(10-15(19)20)14(18)8-9-21-16-12(3)6-5-7-13(16)4/h5-7,11H,8-10H2,1-4H3,(H,19,20)
InChIKeyVJVMFDVWQVRXDH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds7

About 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid

2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 60831350) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
PubChem CID60831350
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCc1cccc(C)c1OCCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)17(10-15(19)20)14(18)8-9-21-16-12(3)6-5-7-13(16)4/h5-7,11H,8-10H2,1-4H3,(H,19,20)
InChIKeyVJVMFDVWQVRXDH-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
2-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
2-[3-methoxypropanoyl(propan-2-yl)amino]acetic acid
CID 62590585
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
2-[4-phenylmethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 119198503
2-[3-(2-methoxyethoxy)propanoyl-propan-2-ylamino]acetic acid
CID 119198563
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid (CID 60831350) is 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid is Cc1cccc(C)c1OCCC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is VJVMFDVWQVRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)17(10-15(19)20)14(18)8-9-21-16-12(3)6-5-7-13(16)4/h5-7,11H,8-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).