[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C24H29NO5 — CID 11112385

IUPAC[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H]1O[C@H]1CCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-17(2)22(25-24(27)29-15-19-11-7-4-8-12-19)23(26)28-16-21-20(30-21)14-13-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21-,22-/m0/s1
InChIKeyRWSLEDMNWFYIDJ-FKBYEOEOSA-N
MW411.50 g/mol
LogP3.88
Rot. Bonds10

About [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11112385) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID11112385
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H]1O[C@H]1CCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-17(2)22(25-24(27)29-15-19-11-7-4-8-12-19)23(26)28-16-21-20(30-21)14-13-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21-,22-/m0/s1
InChIKeyRWSLEDMNWFYIDJ-FKBYEOEOSA-N
XLogP3.88
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate
CID 10764438
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 11112385) is [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H]1O[C@H]1CCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RWSLEDMNWFYIDJ-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(2)22(25-24(27)29-15-19-11-7-4-8-12-19)23(26)28-16-21-20(30-21)14-13-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)/t20-,21-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11112385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).