tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate

C30H33NO5 — CID 153301488

IUPACtert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33NO5/c1-20(34-18-21-12-6-5-7-13-21)27(28(32)36-30(2,3)4)31-29(33)35-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-27H,18-19H2,1-4H3,(H,31,33)/t20-,27+/m1/s1
InChIKeyFVLLWVXYHAATKQ-HRFSGMKKSA-N
MW487.60 g/mol
LogP5.84
Rot. Bonds8

About tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate

tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate (PubChem CID 153301488) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
PubChem CID153301488
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Nametert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33NO5/c1-20(34-18-21-12-6-5-7-13-21)27(28(32)36-30(2,3)4)31-29(33)35-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-27H,18-19H2,1-4H3,(H,31,33)/t20-,27+/m1/s1
InChIKeyFVLLWVXYHAATKQ-HRFSGMKKSA-N
XLogP5.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
CID 51340604
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
CID 178195532
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 165498922
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 16663743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate?
The IUPAC name of tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate (CID 153301488) is tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate?
The InChIKey is FVLLWVXYHAATKQ-HRFSGMKKSA-N. The full InChI is InChI=1S/C30H33NO5/c1-20(34-18-21-12-6-5-7-13-21)27(28(32)36-30(2,3)4)31-29(33)35-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-27H,18-19H2,1-4H3,(H,31,33)/t20-,27+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate?
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate has a molecular weight of 487.60 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate is sourced from PubChem (CID 153301488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).