ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate

C16H28N2O5S — CID 154041053

IUPACethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)NCC(C)(C)C
InChIInChI=1S/C16H28N2O5S/c1-6-22-15(21)12-11(23-12)14(20)18-10(7-8-24-5)13(19)17-9-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyCBEUNYIOTFPPMI-SRVKXCTJSA-N
MW360.48 g/mol
LogP0.72
Rot. Bonds9

About ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 154041053) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID154041053
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Nameethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)NCC(C)(C)C
InChIInChI=1S/C16H28N2O5S/c1-6-22-15(21)12-11(23-12)14(20)18-10(7-8-24-5)13(19)17-9-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyCBEUNYIOTFPPMI-SRVKXCTJSA-N
XLogP0.72
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
CID 158064869
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
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
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
ethyl (2S,3S)-3-[[(2S)-1-[(4-azido-1,1,2,2,3,3,4,4-octadeuteriobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 169433821
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 154041053) is ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCSC)C(=O)NCC(C)(C)C.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is CBEUNYIOTFPPMI-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-6-22-15(21)12-11(23-12)14(20)18-10(7-8-24-5)13(19)17-9-16(2,3)4/h10-12H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-1-(2,2-dimethylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 154041053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).