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

C13H23N3O4 — CID 25225256

IUPAC(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCN(CC)C[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H23N3O4/c1-4-16(5-2)7-11-12(15-8(3)17)9(14)6-10(20-11)13(18)19/h6,9,11-12H,4-5,7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,11-,12+/m0/s1
InChIKeyCBSXDZOUKNGWLO-ZMLRMANQSA-N
MW285.34 g/mol
LogP-0.47
Rot. Bonds6

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

(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 25225256) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID25225256
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCN(CC)C[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H23N3O4/c1-4-16(5-2)7-11-12(15-8(3)17)9(14)6-10(20-11)13(18)19/h6,9,11-12H,4-5,7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,11-,12+/m0/s1
InChIKeyCBSXDZOUKNGWLO-ZMLRMANQSA-N
XLogP-0.47
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 25225256) is (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCN(CC)C[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is CBSXDZOUKNGWLO-ZMLRMANQSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-16(5-2)7-11-12(15-8(3)17)9(14)6-10(20-11)13(18)19/h6,9,11-12H,4-5,7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,11-,12+/m0/s1.
What are the key properties of (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 25225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).