2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid

C17H19NO6 — CID 140533928

IUPAC2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid
SMILESCCC(NCC(=O)O)c1ccc(O)cc1-c1c(O)cc(O)cc1O
InChIInChI=1S/C17H19NO6/c1-2-13(18-8-16(23)24)11-4-3-9(19)5-12(11)17-14(21)6-10(20)7-15(17)22/h3-7,13,18-22H,2,8H2,1H3,(H,23,24)
InChIKeyQEHOKLUQQNPVCB-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.30
Rot. Bonds6

About 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid

2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid (PubChem CID 140533928) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid
PubChem CID140533928
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid
SMILESCCC(NCC(=O)O)c1ccc(O)cc1-c1c(O)cc(O)cc1O
InChIInChI=1S/C17H19NO6/c1-2-13(18-8-16(23)24)11-4-3-9(19)5-12(11)17-14(21)6-10(20)7-15(17)22/h3-7,13,18-22H,2,8H2,1H3,(H,23,24)
InChIKeyQEHOKLUQQNPVCB-UHFFFAOYSA-N
XLogP2.30
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol
CID 177492120
2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxyphenyl]pentanoic acid
CID 66693572
2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
4-(2,4-dihydroxyphenyl)-5-ethylbenzene-1,3-diol
CID 142760794
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042
2-[1-(2,4-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567781
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid?
The IUPAC name of 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid (CID 140533928) is 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid.
What is the SMILES notation for 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid?
The canonical SMILES for 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid is CCC(NCC(=O)O)c1ccc(O)cc1-c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid?
The InChIKey is QEHOKLUQQNPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-13(18-8-16(23)24)11-4-3-9(19)5-12(11)17-14(21)6-10(20)7-15(17)22/h3-7,13,18-22H,2,8H2,1H3,(H,23,24).
What are the key properties of 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid?
2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid has a molecular weight of 333.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid is sourced from PubChem (CID 140533928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).