tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C26H28N4O6 — CID 11038317

IUPACtert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(CC(N)=O)no1
InChIInChI=1S/C26H28N4O6/c1-26(2,3)35-23(32)12-20(24-29-22(30-36-24)13-21(27)31)28-25(33)34-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,31)(H,28,33)/t20-/m1/s1
InChIKeyWMEYUXFZBGHJIQ-HXUWFJFHSA-N
MW492.53 g/mol
LogP3.41
Rot. Bonds8

About tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 11038317) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID11038317
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nametert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(CC(N)=O)no1
InChIInChI=1S/C26H28N4O6/c1-26(2,3)35-23(32)12-20(24-29-22(30-36-24)13-21(27)31)28-25(33)34-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,31)(H,28,33)/t20-/m1/s1
InChIKeyWMEYUXFZBGHJIQ-HXUWFJFHSA-N
XLogP3.41
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11102157
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11733336
1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 146673683
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 11038317) is tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(CC(N)=O)no1.
What is the InChIKey of tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is WMEYUXFZBGHJIQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-26(2,3)35-23(32)12-20(24-29-22(30-36-24)13-21(27)31)28-25(33)34-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,31)(H,28,33)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 492.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11038317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).