tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C34H33NO7S — CID 91614080

IUPACtert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO7S/c1-34(2,3)42-32(37)30(19-22-17-18-23(36)20-31(22)43(39,40)24-11-5-4-6-12-24)35-33(38)41-21-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-18,20,29-30,36H,19,21H2,1-3H3,(H,35,38)/t30-/m0/s1
InChIKeyZQZWQTAMBMAICP-PMERELPUSA-N
MW599.71 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 91614080) has the molecular formula C34H33NO7S and a molecular weight of 599.71 g/mol. Its IUPAC name is tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID91614080
Molecular FormulaC34H33NO7S
Molecular Weight599.71 g/mol
Exact Mass599.20
IUPAC Nametert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H33NO7S/c1-34(2,3)42-32(37)30(19-22-17-18-23(36)20-31(22)43(39,40)24-11-5-4-6-12-24)35-33(38)41-21-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-18,20,29-30,36H,19,21H2,1-3H3,(H,35,38)/t30-/m0/s1
InChIKeyZQZWQTAMBMAICP-PMERELPUSA-N
XLogP6.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 91145669
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 57161404
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 118797482

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 91614080) is tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is ZQZWQTAMBMAICP-PMERELPUSA-N. The full InChI is InChI=1S/C34H33NO7S/c1-34(2,3)42-32(37)30(19-22-17-18-23(36)20-31(22)43(39,40)24-11-5-4-6-12-24)35-33(38)41-21-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-18,20,29-30,36H,19,21H2,1-3H3,(H,35,38)/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 599.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91614080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).