(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H31N3O8 — CID 10740677

About (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10740677) has the molecular formula C18H31N3O8 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10740677
• Molecular Formula: C18H31N3O8
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.21
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(=O)N(C(C)C)C(C)C)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
• InChI: InChI=1S/C18H31N3O8/c1-8(2)21(9(3)4)18(27)29-15(12(24)7-22)16-14(20-10(5)23)11(19)6-13(28-16)17(25)26/h6,8-9,11-12,14-16,22,24H,7,19H2,1-5H3,(H,20,23)(H,25,26)/t11-,12+,14+,15+,16+/m0/s1
• InChIKey: GOBXGRHWTKEUSW-OVJXPFRRSA-N
• XLogP: -0.84
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10740677) is (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)N(C(C)C)C(C)C)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is GOBXGRHWTKEUSW-OVJXPFRRSA-N. The full InChI is InChI=1S/C18H31N3O8/c1-8(2)21(9(3)4)18(27)29-15(12(24)7-22)16-14(20-10(5)23)11(19)6-13(28-16)17(25)26/h6,8-9,11-12,14-16,22,24H,7,19H2,1-5H3,(H,20,23)(H,25,26)/t11-,12+,14+,15+,16+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of -0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-1-[di(propan-2-yl)carbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10740677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).