5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane

C28H41NO5S — CID 145301788

IUPAC5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane
SMILESCC.CC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H35NO5S.C2H6/c1-26(2,3)33(4,5)32-16-10-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22;1-2/h6-9,11-14,22-23H,10,15-17H2,1-5H3,(H,27,30)(H,28,29);1-2H3
InChIKeyFPYYSRFAQJIGPE-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.58
Rot. Bonds9

About 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane

5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane (PubChem CID 145301788) has the molecular formula C28H41NO5S and a molecular weight of 503.71 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane
PubChem CID145301788
Molecular FormulaC28H41NO5S
Molecular Weight503.71 g/mol
Exact Mass503.27
IUPAC Name5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane
SMILESCC.CC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H35NO5S.C2H6/c1-26(2,3)33(4,5)32-16-10-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22;1-2/h6-9,11-14,22-23H,10,15-17H2,1-5H3,(H,27,30)(H,28,29);1-2H3
InChIKeyFPYYSRFAQJIGPE-UHFFFAOYSA-N
XLogP6.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.58
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

benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 145301753
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane?
The IUPAC name of 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane (CID 145301788) is 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane.
What is the SMILES notation for 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane?
The canonical SMILES for 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane is CC.CC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane?
The InChIKey is FPYYSRFAQJIGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S.C2H6/c1-26(2,3)33(4,5)32-16-10-15-23(24(28)29)27-25(30)31-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22;1-2/h6-9,11-14,22-23H,10,15-17H2,1-5H3,(H,27,30)(H,28,29);1-2H3.
What are the key properties of 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane?
5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane has a molecular weight of 503.71 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane is sourced from PubChem (CID 145301788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).