2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid

C12H16N2O3 — CID 65350474

IUPAC2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
SMILESCNC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(13-2)12(17)14-10-5-3-4-9(6-10)7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVCRFHNQOCRPNDD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.86
Rot. Bonds5

About 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid

2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid (PubChem CID 65350474) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
PubChem CID65350474
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
SMILESCNC(C)C(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(13-2)12(17)14-10-5-3-4-9(6-10)7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVCRFHNQOCRPNDD-UHFFFAOYSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]acetic acid
CID 79202787
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[[(2S)-2-aminohexanoyl]amino]phenyl]acetic acid
CID 107145776
2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
CID 119351982
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[3-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345591

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid (CID 65350474) is 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid is CNC(C)C(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid?
The InChIKey is VCRFHNQOCRPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13-2)12(17)14-10-5-3-4-9(6-10)7-11(15)16/h3-6,8,13H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid?
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 65350474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).