(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

C16H27NO5 — CID 58248977

IUPAC(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
SMILES[2H]C([2H])([2H])C([2H])(C)CCNC(=O)C(CC(=O)[C@H]1O[C@@H]1C(=O)O)CC([2H])(C)C([2H])([2H])[2H]
InChIInChI=1S/C16H27NO5/c1-9(2)5-6-17-15(19)11(7-10(3)4)8-12(18)13-14(22-13)16(20)21/h9-11,13-14H,5-8H2,1-4H3,(H,17,19)(H,20,21)/t11?,13-,14+/m1/s1/i1D3,3D3,9D,10D/t9?,10?,11?,13-,14+
InChIKeyRKARWRJSRWDQEE-TVMNJPJFSA-N
MW321.44 g/mol
LogP1.62
Rot. Bonds12

About (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

(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 (PubChem CID 58248977) has the molecular formula C16H27NO5 and a molecular weight of 321.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58248977
Molecular FormulaC16H27NO5
Molecular Weight321.44 g/mol
Exact Mass321.24
IUPAC Name(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
SMILES[2H]C([2H])([2H])C([2H])(C)CCNC(=O)C(CC(=O)[C@H]1O[C@@H]1C(=O)O)CC([2H])(C)C([2H])([2H])[2H]
InChIInChI=1S/C16H27NO5/c1-9(2)5-6-17-15(19)11(7-10(3)4)8-12(18)13-14(22-13)16(20)21/h9-11,13-14H,5-8H2,1-4H3,(H,17,19)(H,20,21)/t11?,13-,14+/m1/s1/i1D3,3D3,9D,10D/t9?,10?,11?,13-,14+
InChIKeyRKARWRJSRWDQEE-TVMNJPJFSA-N
XLogP1.62
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C([2H])(C)CCNC(=O)C(CC(=O)[C@H]1O[C@@H]1C(=O)O)CC([2H])(C)C([2H])([2H])[2H].
What is the InChIKey of (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?
The InChIKey is RKARWRJSRWDQEE-TVMNJPJFSA-N. The full InChI is InChI=1S/C16H27NO5/c1-9(2)5-6-17-15(19)11(7-10(3)4)8-12(18)13-14(22-13)16(20)21/h9-11,13-14H,5-8H2,1-4H3,(H,17,19)(H,20,21)/t11?,13-,14+/m1/s1/i1D3,3D3,9D,10D/t9?,10?,11?,13-,14+.
What are the key properties of (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?
(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 has a molecular weight of 321.44 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58248977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).