ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate

C21H29NO5S — CID 158064869

IUPACethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H29NO5S/c1-3-26-21(25)19-18(27-19)20(24)22-16(13-14-28-2)17(23)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16,18-19H,3,7-8,11-14H2,1-2H3,(H,22,24)/t16-,18-,19-/m0/s1
InChIKeyFLCGLSPWZIHTPO-WDSOQIARSA-N
MW407.53 g/mol
LogP2.54
Rot. Bonds13

About ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 158064869) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID158064869
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Nameethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H29NO5S/c1-3-26-21(25)19-18(27-19)20(24)22-16(13-14-28-2)17(23)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16,18-19H,3,7-8,11-14H2,1-2H3,(H,22,24)/t16-,18-,19-/m0/s1
InChIKeyFLCGLSPWZIHTPO-WDSOQIARSA-N
XLogP2.54
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
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ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
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ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
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ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
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(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate (CID 158064869) is ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)CCCCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is FLCGLSPWZIHTPO-WDSOQIARSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-3-26-21(25)19-18(27-19)20(24)22-16(13-14-28-2)17(23)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16,18-19H,3,7-8,11-14H2,1-2H3,(H,22,24)/t16-,18-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 407.53 g/mol, XLogP of 2.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 158064869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).