tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid

C22H37NO7 — CID 174215983

IUPACtert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
SMILESCCOCCOCCOCCOc1ccc(CC(CO)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C22H37NO7/c1-5-27-10-11-28-12-13-29-14-15-30-20-8-6-18(7-9-20)16-19(17-24)23(21(25)26)22(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3,(H,25,26)
InChIKeySBRCRJARQMXLIJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.82
Rot. Bonds15

About tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid

tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid (PubChem CID 174215983) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
PubChem CID174215983
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Nametert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
SMILESCCOCCOCCOCCOc1ccc(CC(CO)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C22H37NO7/c1-5-27-10-11-28-12-13-29-14-15-30-20-8-6-18(7-9-20)16-19(17-24)23(21(25)26)22(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3,(H,25,26)
InChIKeySBRCRJARQMXLIJ-UHFFFAOYSA-N
XLogP2.82
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-[1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215966
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 172852564
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 174172187
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
1-(2-ethoxyethyl)-4-[2-[2-[4-(2-ethoxyethyl)phenoxy]ethoxy]ethoxy]benzene
CID 70366041
(2R)-2-[10-[(1S)-1-carboxy-2-hydroxyethyl]-4,7-bis[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;gadolinium
CID 171606170

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid (CID 174215983) is tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid is CCOCCOCCOCCOc1ccc(CC(CO)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid?
The InChIKey is SBRCRJARQMXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7/c1-5-27-10-11-28-12-13-29-14-15-30-20-8-6-18(7-9-20)16-19(17-24)23(21(25)26)22(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid?
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid has a molecular weight of 427.54 g/mol, XLogP of 2.82, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 174215983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).