(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H23N3O5 — CID 506012

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-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)N1C(C)CCC1C
InChIInChI=1S/C15H23N3O5/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1
InChIKeyPHYBFKLXQMCMNU-XFWWHTIISA-N
MW325.37 g/mol
LogP-0.41
Rot. Bonds3

About (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 506012) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID506012
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-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)N1C(C)CCC1C
InChIInChI=1S/C15H23N3O5/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1
InChIKeyPHYBFKLXQMCMNU-XFWWHTIISA-N
XLogP-0.41
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.41
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-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 506012) is (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-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)N1C(C)CCC1C.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is PHYBFKLXQMCMNU-XFWWHTIISA-N. The full InChI is InChI=1S/C15H23N3O5/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of -0.41, 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-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 506012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).