(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C23H25N3O5 — CID 55941958

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)c1noc(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C23H25N3O5/c1-16(2)21-25-20(31-26-21)15-29-22(27)19(13-17-9-5-3-6-10-17)24-23(28)30-14-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyAWBRYZZIIAVAFP-IBGZPJMESA-N
MW423.47 g/mol
LogP3.77
Rot. Bonds9

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 55941958) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID55941958
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)c1noc(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C23H25N3O5/c1-16(2)21-25-20(31-26-21)15-29-22(27)19(13-17-9-5-3-6-10-17)24-23(28)30-14-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyAWBRYZZIIAVAFP-IBGZPJMESA-N
XLogP3.77
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-benzamido-3-phenylpropanoate
CID 31048252
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 55941958) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CC(C)c1noc(COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AWBRYZZIIAVAFP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16(2)21-25-20(31-26-21)15-29-22(27)19(13-17-9-5-3-6-10-17)24-23(28)30-14-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 423.47 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 55941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).