2-[3-(3-aminobutanoylamino)phenyl]acetic acid

C12H16N2O3 — CID 65349953

IUPAC2-[3-(3-aminobutanoylamino)phenyl]acetic acid
SMILESCC(N)CC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(13)5-11(15)14-10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyKOBCWUPUNFKAPJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds5

About 2-[3-(3-aminobutanoylamino)phenyl]acetic acid

2-[3-(3-aminobutanoylamino)phenyl]acetic acid (PubChem CID 65349953) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[3-(3-aminobutanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-aminobutanoylamino)phenyl]acetic acid
PubChem CID65349953
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[3-(3-aminobutanoylamino)phenyl]acetic acid
SMILESCC(N)CC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(13)5-11(15)14-10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyKOBCWUPUNFKAPJ-UHFFFAOYSA-N
XLogP0.99
TPSA92.42 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 ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
CID 65350517
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-aminobutanamide
CID 54924609
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026
2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
CID 119351920
3-amino-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]butanamide
CID 119754191
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminobutanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(3-aminobutanoylamino)phenyl]acetic acid (CID 65349953) is 2-[3-(3-aminobutanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-aminobutanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3-aminobutanoylamino)phenyl]acetic acid is CC(N)CC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-aminobutanoylamino)phenyl]acetic acid?
The InChIKey is KOBCWUPUNFKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)5-11(15)14-10-4-2-3-9(6-10)7-12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(3-aminobutanoylamino)phenyl]acetic acid?
2-[3-(3-aminobutanoylamino)phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminobutanoylamino)phenyl]acetic acid is sourced from PubChem (CID 65349953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).