2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid

C17H21NO9 — CID 67246765

IUPAC2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C17H21NO9/c1-17(2,3)27-16(24)18-7-11(19)10-4-5-12(25-8-14(20)21)13(6-10)26-9-15(22)23/h4-6H,7-9H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyJEZVYGDYEAMHII-UHFFFAOYSA-N
MW383.35 g/mol
LogP1.32
Rot. Bonds9

About 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid (PubChem CID 67246765) has the molecular formula C17H21NO9 and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
PubChem CID67246765
Molecular FormulaC17H21NO9
Molecular Weight383.35 g/mol
Exact Mass383.12
IUPAC Name2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1
InChIInChI=1S/C17H21NO9/c1-17(2,3)27-16(24)18-7-11(19)10-4-5-12(25-8-14(20)21)13(6-10)26-9-15(22)23/h4-6H,7-9H2,1-3H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyJEZVYGDYEAMHII-UHFFFAOYSA-N
XLogP1.32
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]carbamate
CID 154575082
tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate
CID 131632770
2-[4-(2-aminoacetyl)-2-(carboxymethoxy)phenoxy]-2-methylpropanoic acid
CID 21466077
tert-butyl N-[2-[6-(dimethylamino)-3-pyridinyl]-2-oxoethyl]carbamate
CID 54302318
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-5-sulfanylphenoxy]acetic acid
CID 70319518
tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
2-methylpropyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67248288
2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
ethyl 2-[3-hydroxy-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67246942

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid (CID 67246765) is 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid is CC(C)(C)OC(=O)NCC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid?
The InChIKey is JEZVYGDYEAMHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO9/c1-17(2,3)27-16(24)18-7-11(19)10-4-5-12(25-8-14(20)21)13(6-10)26-9-15(22)23/h4-6H,7-9H2,1-3H3,(H,18,24)(H,20,21)(H,22,23).
What are the key properties of 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid has a molecular weight of 383.35 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67246765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).