2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid

C15H23NO4 — CID 65057985

IUPAC2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1cc(OC)ccc1O
InChIInChI=1S/C15H23NO4/c1-5-10(2)16(9-15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyYHCGITNOIIRHFG-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.65
Rot. Bonds7

About 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid

2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 65057985) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID65057985
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(C)c1cc(OC)ccc1O
InChIInChI=1S/C15H23NO4/c1-5-10(2)16(9-15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19)
InChIKeyYHCGITNOIIRHFG-UHFFFAOYSA-N
XLogP2.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65061561
2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
CID 122035412
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-[1-(2,5-dimethoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067105
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
CID 65058039
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[1-[3-aminopropyl(methyl)amino]ethyl]-4-methoxyphenol
CID 115318691
5-methoxy-2-[1-[methyl(pentan-3-yl)amino]ethyl]phenol
CID 82976674
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid (CID 65057985) is 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(C)c1cc(OC)ccc1O.
What is the InChIKey of 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is YHCGITNOIIRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-10(2)16(9-15(18)19)11(3)13-8-12(20-4)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid?
2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 281.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 65057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).