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

C12H19N3O5 — CID 505935

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1
InChIKeyNHZGEIOEGKPACO-FXBDTBDDSA-N
MW285.30 g/mol
LogP-1.29
Rot. Bonds5

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

(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505935) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505935
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1
InChIKeyNHZGEIOEGKPACO-FXBDTBDDSA-N
XLogP-1.29
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
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-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505935) is (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCNC(=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-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NHZGEIOEGKPACO-FXBDTBDDSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 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-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).