(2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H26N2O8 — CID 102062315

About (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 102062315) has the molecular formula C15H26N2O8 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 102062315
• Molecular Formula: C15H26N2O8
• Molecular Weight: 362.38 g/mol
• Exact Mass: 362.17
• IUPAC Name: (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
• InChI: InChI=1S/C15H26N2O8/c16-5-3-1-2-4-11(21)17-12-8(19)6-10(15(23)24)25-14(12)13(22)9(20)7-18/h6,8-9,12-14,18-20,22H,1-5,7,16H2,(H,17,21)(H,23,24)/t8-,9+,12+,13+,14+/m0/s1
• InChIKey: WFFHECCMGWRWMK-ZZEHVWSGSA-N
• XLogP: -2.57
• TPSA: 182.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.38
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 102062315) is (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.

What is the InChIKey of (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is WFFHECCMGWRWMK-ZZEHVWSGSA-N. The full InChI is InChI=1S/C15H26N2O8/c16-5-3-1-2-4-11(21)17-12-8(19)6-10(15(23)24)25-14(12)13(22)9(20)7-18/h6,8-9,12-14,18-20,22H,1-5,7,16H2,(H,17,21)(H,23,24)/t8-,9+,12+,13+,14+/m0/s1.

What are the key properties of (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of -2.57, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-(6-aminohexanoylamino)-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 102062315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).