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

C16H27N5O5 — CID 169433821

IUPACethyl (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
SMILES[2H]C([2H])(N=[N+]=[N-])C([2H])([2H])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/C16H27N5O5/c1-4-25-16(24)13-12(26-13)15(23)20-11(9-10(2)3)14(22)18-7-5-6-8-19-21-17/h10-13H,4-9H2,1-3H3,(H,18,22)(H,20,23)/t11-,12-,13-/m0/s1/i5D2,6D2,7D2,8D2
InChIKeyHTLLROXSRRARPI-JYGASIIVSA-N
MW377.47 g/mol
LogP1.05
Rot. Bonds12

About 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

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 (PubChem CID 169433821) has the molecular formula C16H27N5O5 and a molecular weight of 377.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID169433821
Molecular FormulaC16H27N5O5
Molecular Weight377.47 g/mol
Exact Mass377.25
IUPAC Nameethyl (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
SMILES[2H]C([2H])(N=[N+]=[N-])C([2H])([2H])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/C16H27N5O5/c1-4-25-16(24)13-12(26-13)15(23)20-11(9-10(2)3)14(22)18-7-5-6-8-19-21-17/h10-13H,4-9H2,1-3H3,(H,18,22)(H,20,23)/t11-,12-,13-/m0/s1/i5D2,6D2,7D2,8D2
InChIKeyHTLLROXSRRARPI-JYGASIIVSA-N
XLogP1.05
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
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 (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-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(N=[N+]=[N-])C([2H])([2H])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)-1-[(4-azido-1,1,2,2,3,3,4,4-octadeuteriobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is HTLLROXSRRARPI-JYGASIIVSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-4-25-16(24)13-12(26-13)15(23)20-11(9-10(2)3)14(22)18-7-5-6-8-19-21-17/h10-13H,4-9H2,1-3H3,(H,18,22)(H,20,23)/t11-,12-,13-/m0/s1/i5D2,6D2,7D2,8D2.
What are the key properties of 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?
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 has a molecular weight of 377.47 g/mol, XLogP of 1.05, 12 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-[(4-azido-1,1,2,2,3,3,4,4-octadeuteriobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 169433821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).