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

C11H17N3O5 — CID 505938

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/t6-,8+,9+/m0/s1
InChIKeyYBJOBBMCPNXAPT-NBEYISGCSA-N
MW271.27 g/mol
LogP-1.73
Rot. Bonds3

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

(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505938) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505938
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/t6-,8+,9+/m0/s1
InChIKeyYBJOBBMCPNXAPT-NBEYISGCSA-N
XLogP-1.73
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505938) is (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)C.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YBJOBBMCPNXAPT-NBEYISGCSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/t6-,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -1.73, 3 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-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).