ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

C19H27NO5 — CID 12051486

IUPACethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](COCC(C)C)Cc1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-24-19(22)17-16(25-17)18(21)20-15(12-23-11-13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,20,21)/t15-,16-,17-/m0/s1
InChIKeyRSGGXWOICGSTBE-ULQDDVLXSA-N
MW349.43 g/mol
LogP1.72
Rot. Bonds10

About ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 12051486) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID12051486
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](COCC(C)C)Cc1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-24-19(22)17-16(25-17)18(21)20-15(12-23-11-13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,20,21)/t15-,16-,17-/m0/s1
InChIKeyRSGGXWOICGSTBE-ULQDDVLXSA-N
XLogP1.72
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
3-(4-hydroxyphenyl)-N-[1-(2-methylpropoxy)-3-phenylpropan-2-yl]propanamide
CID 58668673
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
CID 158064869
ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 172523390
ethyl 3-benzyloxirane-2-carboxylate
CID 526766

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 12051486) is ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](COCC(C)C)Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is RSGGXWOICGSTBE-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-24-19(22)17-16(25-17)18(21)20-15(12-23-11-13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,20,21)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 12051486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).