(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid

C16H27NO5 — CID 58248920

IUPAC(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid
SMILES[2H][C@](CC(=O)[C@H]1O[C@@H]1C(=O)O)(CC(C)C)C(=O)NCCC(C)C
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/i11D
InChIKeyRKARWRJSRWDQEE-DWUMDHCXSA-N
MW314.40 g/mol
LogP1.62
Rot. Bonds10

About (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid (PubChem CID 58248920) has the molecular formula C16H27NO5 and a molecular weight of 314.40 g/mol. Its IUPAC name is (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid
PubChem CID58248920
Molecular FormulaC16H27NO5
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid
SMILES[2H][C@](CC(=O)[C@H]1O[C@@H]1C(=O)O)(CC(C)C)C(=O)NCCC(C)C
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/i11D
InChIKeyRKARWRJSRWDQEE-DWUMDHCXSA-N
XLogP1.62
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid (CID 58248920) is (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid is [2H][C@](CC(=O)[C@H]1O[C@@H]1C(=O)O)(CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid?
The InChIKey is RKARWRJSRWDQEE-DWUMDHCXSA-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/i11D.
What are the key properties of (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid has a molecular weight of 314.40 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3S)-3-deuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 58248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).