tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate

C31H34N2O8S — CID 154928822

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
SMILESCOc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C31H34N2O8S/c1-31(2,3)41-29(35)26(16-19-14-15-24(27(17-19)39-4)28(34)33-42(5,37)38)32-30(36)40-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-15,17,25-26H,16,18H2,1-5H3,(H,32,36)(H,33,34)/t26-/m0/s1
InChIKeyXJRQSANUQUWNLX-SANMLTNESA-N
MW594.69 g/mol
LogP4.18
Rot. Bonds9

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate (PubChem CID 154928822) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
PubChem CID154928822
Molecular FormulaC31H34N2O8S
Molecular Weight594.69 g/mol
Exact Mass594.20
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
SMILESCOc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C31H34N2O8S/c1-31(2,3)41-29(35)26(16-19-14-15-24(27(17-19)39-4)28(34)33-42(5,37)38)32-30(36)40-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-15,17,25-26H,16,18H2,1-5H3,(H,32,36)(H,33,34)/t26-/m0/s1
InChIKeyXJRQSANUQUWNLX-SANMLTNESA-N
XLogP4.18
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
CID 155695388
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
(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)-3-(3-ethenyl-4-methanimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;molecular hydrogen
CID 166481979
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
CID 70321691
CID 70321691
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate (CID 154928822) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate is COc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate?
The InChIKey is XJRQSANUQUWNLX-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-31(2,3)41-29(35)26(16-19-14-15-24(27(17-19)39-4)28(34)33-42(5,37)38)32-30(36)40-18-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-15,17,25-26H,16,18H2,1-5H3,(H,32,36)(H,33,34)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate has a molecular weight of 594.69 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 154928822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).