4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane

C17H27NO6S — CID 175451215

IUPAC4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCOCCCC(=O)O)cc1.S
InChIInChI=1S/C17H25NO6.H2S/c1-17(2,3)24-16(21)18-13-6-8-14(9-7-13)23-12-11-22-10-4-5-15(19)20;/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,20);1H2
InChIKeyGAENLDFPRZBGKT-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.41
Rot. Bonds9

About 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane

4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane (PubChem CID 175451215) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane.

Molecular Properties

Compound Name4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
PubChem CID175451215
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Name4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCOCCCC(=O)O)cc1.S
InChIInChI=1S/C17H25NO6.H2S/c1-17(2,3)24-16(21)18-13-6-8-14(9-7-13)23-12-11-22-10-4-5-15(19)20;/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,20);1H2
InChIKeyGAENLDFPRZBGKT-UHFFFAOYSA-N
XLogP3.41
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-[4-[2-(2-methylpropylamino)ethoxy]phenyl]carbamate
CID 107243419
4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
CID 176905106
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane?
The IUPAC name of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane (CID 175451215) is 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane.
What is the SMILES notation for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane?
The canonical SMILES for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane is CC(C)(C)OC(=O)Nc1ccc(OCCOCCCC(=O)O)cc1.S.
What is the InChIKey of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane?
The InChIKey is GAENLDFPRZBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6.H2S/c1-17(2,3)24-16(21)18-13-6-8-14(9-7-13)23-12-11-22-10-4-5-15(19)20;/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,20);1H2.
What are the key properties of 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane?
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane has a molecular weight of 373.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane is sourced from PubChem (CID 175451215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).