(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H21N3O4 — CID 25225255

IUPAC(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCN(C)C[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N3O4/c1-4-15(3)6-10-11(14-7(2)16)8(13)5-9(19-10)12(17)18/h5,8,10-11H,4,6,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyBXXNFDCEJWXZJN-INTQDDNPSA-N
MW271.32 g/mol
LogP-0.86
Rot. Bonds5

About (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 25225255) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID25225255
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCN(C)C[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H21N3O4/c1-4-15(3)6-10-11(14-7(2)16)8(13)5-9(19-10)12(17)18/h5,8,10-11H,4,6,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyBXXNFDCEJWXZJN-INTQDDNPSA-N
XLogP-0.86
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.86
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-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 25225255) is (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCN(C)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-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is BXXNFDCEJWXZJN-INTQDDNPSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-15(3)6-10-11(14-7(2)16)8(13)5-9(19-10)12(17)18/h5,8,10-11H,4,6,13H2,1-3H3,(H,14,16)(H,17,18)/t8-,10-,11+/m0/s1.
What are the key properties of (2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4S)-3-acetamido-4-amino-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.86, 5 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-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 25225255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).