2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid

C14H19NO5 — CID 102535695

IUPAC2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccccc1OCC(=O)O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)13(14(18)19)15-7-10-5-3-4-6-11(10)20-8-12(16)17/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHICQQXDTSXBBMP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.35
Rot. Bonds8

About 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid

2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 102535695) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
PubChem CID102535695
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccccc1OCC(=O)O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)13(14(18)19)15-7-10-5-3-4-6-11(10)20-8-12(16)17/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHICQQXDTSXBBMP-UHFFFAOYSA-N
XLogP1.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908
2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
CID 66419829
N-(3-methylbutan-2-yl)-2-[2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 61489295
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
2-[2-[(2-hydroxyethylamino)methyl]phenoxy]acetic acid
CID 57411892
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 54850060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid (CID 102535695) is 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccccc1OCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is HICQQXDTSXBBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)13(14(18)19)15-7-10-5-3-4-6-11(10)20-8-12(16)17/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid?
2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 102535695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).