ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C17H30N2O5 — CID 129223619

IUPACethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1/i2D3,7D2,8D2,10D/t10?,12-,13-,14-
InChIKeySRVFFFJZQVENJC-OVUPRSJRSA-N
MW350.48 g/mol
LogP1.01
Rot. Bonds11

About ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 129223619) has the molecular formula C17H30N2O5 and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID129223619
Molecular FormulaC17H30N2O5
Molecular Weight350.48 g/mol
Exact Mass350.27
IUPAC Nameethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILES[2H]C([2H])([2H])C([2H])(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1/i2D3,7D2,8D2,10D/t10?,12-,13-,14-
InChIKeySRVFFFJZQVENJC-OVUPRSJRSA-N
XLogP1.01
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate with MolForge

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Related Compounds

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
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 50943268
tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
CID 50943912
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
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
CID 154041053

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 129223619) is ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is [2H]C([2H])([2H])C([2H])(C)C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is SRVFFFJZQVENJC-OVUPRSJRSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1/i2D3,7D2,8D2,10D/t10?,12-,13-,14-.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 1.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 129223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).