3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid

C26H35NO5 — CID 175713513

IUPAC3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
SMILESCCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H35NO5/c1-5-20-18-22(31-17-7-6-16-27-25(30)32-26(2,3)4)13-14-23(20)21-11-8-19(9-12-21)10-15-24(28)29/h8-9,11-14,18H,5-7,10,15-17H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyNHDIHYLMRYCGRB-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.62
Rot. Bonds11

About 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid

3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid (PubChem CID 175713513) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
PubChem CID175713513
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
SMILESCCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H35NO5/c1-5-20-18-22(31-17-7-6-16-27-25(30)32-26(2,3)4)13-14-23(20)21-11-8-19(9-12-21)10-15-24(28)29/h8-9,11-14,18H,5-7,10,15-17H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyNHDIHYLMRYCGRB-UHFFFAOYSA-N
XLogP5.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid
CID 175924058
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
CID 163253751
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 126619985
tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
CID 175169261
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid (CID 175713513) is 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid is CCc1cc(OCCCCNC(=O)OC(C)(C)C)ccc1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid?
The InChIKey is NHDIHYLMRYCGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-5-20-18-22(31-17-7-6-16-27-25(30)32-26(2,3)4)13-14-23(20)21-11-8-19(9-12-21)10-15-24(28)29/h8-9,11-14,18H,5-7,10,15-17H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid?
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 175713513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).