2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

C14H19NO6 — CID 54281589

IUPAC2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1c(CC(=O)O)ccc(O)c1CO
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(20)15-12-8(6-11(18)19)4-5-10(17)9(12)7-16/h4-5,16-17H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyRRDPHKRTOSDMCE-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 54281589) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID54281589
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1c(CC(=O)O)ccc(O)c1CO
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(20)15-12-8(6-11(18)19)4-5-10(17)9(12)7-16/h4-5,16-17H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyRRDPHKRTOSDMCE-UHFFFAOYSA-N
XLogP1.86
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
CID 117492320
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 54281589) is 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1c(CC(=O)O)ccc(O)c1CO.
What is the InChIKey of 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is RRDPHKRTOSDMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-14(2,3)21-13(20)15-12-8(6-11(18)19)4-5-10(17)9(12)7-16/h4-5,16-17H,6-7H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 54281589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).