2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid

C15H22N2O3 — CID 115432487

IUPAC2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,10-16)14(20)17-12-8-6-5-7-11(12)9-13(18)19/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIKCKNTGVXGMGGG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.02
Rot. Bonds7

About 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid

2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid (PubChem CID 115432487) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
PubChem CID115432487
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,10-16)14(20)17-12-8-6-5-7-11(12)9-13(18)19/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIKCKNTGVXGMGGG-UHFFFAOYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)phenyl]-2-ethylbutanamide
CID 115431675
N-[2-(aminomethyl)phenyl]-2,2-dimethylbutanamide
CID 63756106
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-N,2-dimethylbenzamide
CID 115431926
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62815380
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-2-ethylbutanamide
CID 113308938
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
2-[2-(tert-butylcarbamoylamino)phenyl]acetic acid
CID 62535532
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
2-(aminomethyl)-2-ethyl-N-(4-hydroxy-2-methylphenyl)butanamide
CID 115432577
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid (CID 115432487) is 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid is CCC(CC)(CN)C(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid?
The InChIKey is IKCKNTGVXGMGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-15(4-2,10-16)14(20)17-12-8-6-5-7-11(12)9-13(18)19/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid?
2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 115432487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).