2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid

C13H17NO3 — CID 28759434

IUPAC2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
SMILESCC(C)(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyKDOVRXYIIKJICN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.30
Rot. Bonds3

About 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid

2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid (PubChem CID 28759434) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
PubChem CID28759434
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
SMILESCC(C)(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyKDOVRXYIIKJICN-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]phenyl]acetic acid
CID 120688423
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
2-[3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetic acid
CID 65345894
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
CID 113421766
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid (CID 28759434) is 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid is CC(C)(C)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid?
The InChIKey is KDOVRXYIIKJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid?
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid is sourced from PubChem (CID 28759434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).