tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C24H33N3O5 — CID 137058993

IUPACtert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(/C(N)=N/O)c1C1CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)31-19(28)14-18(10-7-13-30-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(32-27-21)23(25)26-29/h4-6,8-9,17-18,29H,7,10-15H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyBPNXKHPOHLWMHT-SFHVURJKSA-N
MW443.54 g/mol
LogP4.46
Rot. Bonds11

About tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 137058993) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
PubChem CID137058993
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(/C(N)=N/O)c1C1CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)31-19(28)14-18(10-7-13-30-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(32-27-21)23(25)26-29/h4-6,8-9,17-18,29H,7,10-15H2,1-3H3,(H2,25,26)/t18-/m0/s1
InChIKeyBPNXKHPOHLWMHT-SFHVURJKSA-N
XLogP4.46
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340127
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340172
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
CID 121340151
(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
CID 122365731
tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419
tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 161002187
3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate
CID 137216409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 137058993) is tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(/C(N)=N/O)c1C1CC1.
What is the InChIKey of tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The InChIKey is BPNXKHPOHLWMHT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,3)31-19(28)14-18(10-7-13-30-15-16-8-5-4-6-9-16)21-20(17-11-12-17)22(32-27-21)23(25)26-29/h4-6,8-9,17-18,29H,7,10-15H2,1-3H3,(H2,25,26)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 443.54 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 137058993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).