(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H22N2O5 — CID 10469970

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H22N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11,13H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,13+/m0/s1
InChIKeyVWMCSGZMUGUZDF-UFGOTCBOSA-N
MW298.34 g/mol
LogP0.19
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10469970) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10469970
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C14H22N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11,13H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,13+/m0/s1
InChIKeyVWMCSGZMUGUZDF-UFGOTCBOSA-N
XLogP0.19
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-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 (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10469970) is (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCC(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is VWMCSGZMUGUZDF-UFGOTCBOSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-8(5-2)12(18)13-11(16-7(3)17)9(15)6-10(21-13)14(19)20/h6,8-9,11,13H,4-5,15H2,1-3H3,(H,16,17)(H,19,20)/t9-,11+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10469970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).