2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid

C18H27NO7 — CID 22233049

IUPAC2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(C(=O)O)C(O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO7/c1-5-24-15(16(21)22)14(20)12-6-8-13(9-7-12)25-11-10-19-17(23)26-18(2,3)4/h6-9,14-15,20H,5,10-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyNLDLRZJWWXKUTO-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.11
Rot. Bonds9

About 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22233049) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22233049
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(C(=O)O)C(O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO7/c1-5-24-15(16(21)22)14(20)12-6-8-13(9-7-12)25-11-10-19-17(23)26-18(2,3)4/h6-9,14-15,20H,5,10-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyNLDLRZJWWXKUTO-UHFFFAOYSA-N
XLogP2.11
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055
tert-butyl N-[2-[4-[1-[(2-aminoacetyl)-methylamino]-2-oxoethyl]phenoxy]ethyl]carbamate
CID 145311121
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid (CID 22233049) is 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid is CCOC(C(=O)O)C(O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is NLDLRZJWWXKUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-5-24-15(16(21)22)14(20)12-6-8-13(9-7-12)25-11-10-19-17(23)26-18(2,3)4/h6-9,14-15,20H,5,10-11H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 369.41 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).