oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate

C28H37NO8 — CID 44579874

IUPACoxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC1)(C3)C2
InChIInChI=1S/C28H37NO8/c1-26(2,3)37-25(33)29-21(19-7-5-4-6-8-19)22(30)23(31)36-28-12-17-9-18(13-28)11-27(10-17,16-28)24(32)35-20-14-34-15-20/h4-8,17-18,20-22,30H,9-16H2,1-3H3,(H,29,33)/t17?,18?,21-,22+,27?,28?/m0/s1
InChIKeyFOEFRBPCIJLYSW-FRRJHXGFSA-N
MW515.60 g/mol
LogP3.44
Rot. Bonds7

About oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate

oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate (PubChem CID 44579874) has the molecular formula C28H37NO8 and a molecular weight of 515.60 g/mol. Its IUPAC name is oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate
PubChem CID44579874
Molecular FormulaC28H37NO8
Molecular Weight515.60 g/mol
Exact Mass515.25
IUPAC Nameoxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC1)(C3)C2
InChIInChI=1S/C28H37NO8/c1-26(2,3)37-25(33)29-21(19-7-5-4-6-8-19)22(30)23(31)36-28-12-17-9-18(13-28)11-27(10-17,16-28)24(32)35-20-14-34-15-20/h4-8,17-18,20-22,30H,9-16H2,1-3H3,(H,29,33)/t17?,18?,21-,22+,27?,28?/m0/s1
InChIKeyFOEFRBPCIJLYSW-FRRJHXGFSA-N
XLogP3.44
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
1-adamantyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 12968364
oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate
CID 44579873
N-(t-Boc)-3-phenyl Isoserine Ethyl Ester
CID 10924911
ethyl (2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
CID 29974714
ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102526194
Ethyl 3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoate
CID 14476350
(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22877104
(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
CID 22877108
ethyl (2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 45038413
propan-2-yl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 51031090
ethyl (2R,3S)-3-tert-butoxycarbonylamino-2-hydroxy-3-(4-methylphenyl)propionate
CID 53762139

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate?
The IUPAC name of oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate (CID 44579874) is oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate?
The canonical SMILES for oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC1)(C3)C2.
What is the InChIKey of oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate?
The InChIKey is FOEFRBPCIJLYSW-FRRJHXGFSA-N. The full InChI is InChI=1S/C28H37NO8/c1-26(2,3)37-25(33)29-21(19-7-5-4-6-8-19)22(30)23(31)36-28-12-17-9-18(13-28)11-27(10-17,16-28)24(32)35-20-14-34-15-20/h4-8,17-18,20-22,30H,9-16H2,1-3H3,(H,29,33)/t17?,18?,21-,22+,27?,28?/m0/s1.
What are the key properties of oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate?
oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 44579874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).