tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C34H33NO7S — CID 87297882

IUPACtert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H33NO7S/c1-34(2,3)41-32(36)21-31(23-17-19-24(20-18-23)42-43(38,39)25-11-5-4-6-12-25)35-33(37)40-22-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30/h4-20,30-31H,21-22H2,1-3H3,(H,35,37)
InChIKeyNPVOJSZQLZYKCZ-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 87297882) has the molecular formula C34H33NO7S and a molecular weight of 599.71 g/mol. Its IUPAC name is tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID87297882
Molecular FormulaC34H33NO7S
Molecular Weight599.71 g/mol
Exact Mass599.20
IUPAC Nametert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H33NO7S/c1-34(2,3)41-32(36)21-31(23-17-19-24(20-18-23)42-43(38,39)25-11-5-4-6-12-25)35-33(37)40-22-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30/h4-20,30-31H,21-22H2,1-3H3,(H,35,37)
InChIKeyNPVOJSZQLZYKCZ-UHFFFAOYSA-N
XLogP6.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 146673683
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
CID 175509775
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 87297882) is tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is NPVOJSZQLZYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO7S/c1-34(2,3)41-32(36)21-31(23-17-19-24(20-18-23)42-43(38,39)25-11-5-4-6-12-25)35-33(37)40-22-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30/h4-20,30-31H,21-22H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 599.71 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87297882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).