tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate

C29H31NO5 — CID 11038063

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-27(31)26(17-19-10-9-11-20(16-19)33-4)30-28(32)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,30,32)/t26-/m0/s1
InChIKeyFQMXEGKKCXQODM-SANMLTNESA-N
MW473.57 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate (PubChem CID 11038063) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
PubChem CID11038063
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-27(31)26(17-19-10-9-11-20(16-19)33-4)30-28(32)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,30,32)/t26-/m0/s1
InChIKeyFQMXEGKKCXQODM-SANMLTNESA-N
XLogP5.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-(methylcarbamoyl)phenyl]propanoate
CID 155695388
(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 (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
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(methylsulfonylcarbamoyl)phenyl]propanoate
CID 154928822
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate (CID 11038063) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate is COc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate?
The InChIKey is FQMXEGKKCXQODM-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(2,3)35-27(31)26(17-19-10-9-11-20(16-19)33-4)30-28(32)34-18-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,30,32)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate has a molecular weight of 473.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 11038063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).