tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate

C33H35N3O5 — CID 139228477

IUPACtert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc([C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)no1
InChIInChI=1S/C33H35N3O5/c1-21(34-32(38)40-33(2,3)4)30-19-29(36-41-30)28(18-22-12-6-5-7-13-22)35-31(37)39-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,19,21,27-28H,18,20H2,1-4H3,(H,34,38)(H,35,37)/t21-,28-/m0/s1
InChIKeyQZMSZTNMZQRNBN-KMRXNPHXSA-N
MW553.66 g/mol
LogP7.08
Rot. Bonds8

About tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate (PubChem CID 139228477) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
PubChem CID139228477
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Nametert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc([C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)no1
InChIInChI=1S/C33H35N3O5/c1-21(34-32(38)40-33(2,3)4)30-19-29(36-41-30)28(18-22-12-6-5-7-13-22)35-31(37)39-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,19,21,27-28H,18,20H2,1-4H3,(H,34,38)(H,35,37)/t21-,28-/m0/s1
InChIKeyQZMSZTNMZQRNBN-KMRXNPHXSA-N
XLogP7.08
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate
CID 135019893
(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
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate (CID 139228477) is tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cc([C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)no1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate?
The InChIKey is QZMSZTNMZQRNBN-KMRXNPHXSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-21(34-32(38)40-33(2,3)4)30-19-29(36-41-30)28(18-22-12-6-5-7-13-22)35-31(37)39-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-17,19,21,27-28H,18,20H2,1-4H3,(H,34,38)(H,35,37)/t21-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 139228477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).