(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C15H26N2O5 — CID 50943268

IUPAC(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])(C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCC(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1/i3D3,4D3,9D
InChIKeySCMSYZJDIQPSDI-JQXDTKGRSA-N
MW321.42 g/mol
LogP0.53
Rot. Bonds11

About (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 50943268) has the molecular formula C15H26N2O5 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID50943268
Molecular FormulaC15H26N2O5
Molecular Weight321.42 g/mol
Exact Mass321.23
IUPAC Name(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])(C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCC(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1/i3D3,4D3,9D
InChIKeySCMSYZJDIQPSDI-JQXDTKGRSA-N
XLogP0.53
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid with MolForge

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Related Compounds

3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
CID 173427162
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
(2S,3S)-3-[(3R)-5,6,6,6-tetradeuterio-5-methyl-3-[(3,4,4,4-tetradeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylic acid
CID 58248977
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
(2R)-4,5,5,5-tetradeuterio-4-methyl-N-(3-methylbutyl)-2-[2-[(2S,3R)-3-methyloxiran-2-yl]-2-oxoethyl]pentanamide
CID 58248913
(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 18652004
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-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (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) is (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is [2H]C([2H])([2H])C([2H])(C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCC(C)C)C([2H])([2H])[2H].
What is the InChIKey of (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is SCMSYZJDIQPSDI-JQXDTKGRSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1/i3D3,4D3,9D.
What are the key properties of (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 0.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 50943268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).