2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid

C13H17NO5 — CID 116819608

IUPAC2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid
SMILESCCOc1cccc(OC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-4-18-9-6-5-7-10(8-9)19-12(17)14-13(2,3)11(15)16/h5-8H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBGDCITVWPPHUOT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid

2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid (PubChem CID 116819608) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid
PubChem CID116819608
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid
SMILESCCOc1cccc(OC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-4-18-9-6-5-7-10(8-9)19-12(17)14-13(2,3)11(15)16/h5-8H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyBGDCITVWPPHUOT-UHFFFAOYSA-N
XLogP2.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxyphenyl) prop-2-enoate
CID 54380290
2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261354
2-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 79793085
4-(3-ethoxyphenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 64718695
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
1-(3-ethoxyphenyl)-2-(ethylamino)-2-methylpropan-1-one
CID 116566228
N-[2-(3-ethoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 113100569
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid (CID 116819608) is 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid is CCOc1cccc(OC(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid?
The InChIKey is BGDCITVWPPHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-18-9-6-5-7-10(8-9)19-12(17)14-13(2,3)11(15)16/h5-8H,4H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid?
2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenoxy)carbonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 116819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).