ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C29H46FNO7 — CID 89156295

IUPACditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(OCCF)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46FNO7/c1-27(2,3)36-24(32)21(13-10-20-11-15-22(16-12-20)35-19-18-30)14-17-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h11-12,15-16,21,23H,10,13-14,17-19H2,1-9H3,(H,31,34)/t21?,23-/m0/s1
InChIKeyOOXFPOZZVMXVLK-YANBTOMASA-N
MW539.69 g/mol
LogP5.94
Rot. Bonds12

About ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 89156295) has the molecular formula C29H46FNO7 and a molecular weight of 539.69 g/mol. Its IUPAC name is ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Nameditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID89156295
Molecular FormulaC29H46FNO7
Molecular Weight539.69 g/mol
Exact Mass539.33
IUPAC Nameditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(OCCF)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46FNO7/c1-27(2,3)36-24(32)21(13-10-20-11-15-22(16-12-20)35-19-18-30)14-17-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h11-12,15-16,21,23H,10,13-14,17-19H2,1-9H3,(H,31,34)/t21?,23-/m0/s1
InChIKeyOOXFPOZZVMXVLK-YANBTOMASA-N
XLogP5.94
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (5S)-2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70977973
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10698785
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl 2-(1-adamantylmethoxycarbonylamino)-4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 70025163

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 89156295) is ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CC(C)(C)OC(=O)N[C@@H](CCC(CCc1ccc(OCCF)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is OOXFPOZZVMXVLK-YANBTOMASA-N. The full InChI is InChI=1S/C29H46FNO7/c1-27(2,3)36-24(32)21(13-10-20-11-15-22(16-12-20)35-19-18-30)14-17-23(25(33)37-28(4,5)6)31-26(34)38-29(7,8)9/h11-12,15-16,21,23H,10,13-14,17-19H2,1-9H3,(H,31,34)/t21?,23-/m0/s1.
What are the key properties of ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 539.69 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5S)-2-[2-[4-(2-fluoroethoxy)phenyl]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 89156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).