2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid

C14H20N2O3 — CID 66419829

IUPAC2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccccc1CNC(C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)15-8-11-6-4-5-7-12(11)16-10(3)17/h4-7,9,13,15H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRZEZFJFLIRLXIK-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.84
Rot. Bonds6

About 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid

2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 66419829) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
PubChem CID66419829
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccccc1CNC(C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)15-8-11-6-4-5-7-12(11)16-10(3)17/h4-7,9,13,15H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRZEZFJFLIRLXIK-UHFFFAOYSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
N-[2-[[1-(4-chlorophenyl)ethylamino]methyl]phenyl]acetamide
CID 66386038
N-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetamide
CID 81351725
2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 102535695
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
N-[2-[[[(1R)-1-cyclopentylethyl]amino]methyl]phenyl]acetamide
CID 81394935
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
N-[2-[(2-methylpropoxyamino)methyl]phenyl]acetamide
CID 82710042
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
N-[2-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]acetamide
CID 66417848

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid (CID 66419829) is 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid is CC(=O)Nc1ccccc1CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is RZEZFJFLIRLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)15-8-11-6-4-5-7-12(11)16-10(3)17/h4-7,9,13,15H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid?
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66419829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).