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

C16H27N3O7S — CID 66574218

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

(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 66574218) has the molecular formula C16H27N3O7S and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 66574218
• Molecular Formula: C16H27N3O7S
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.16
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCNC(=S)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
• InChI: InChI=1S/C16H27N3O7S/c1-3-4-5-17-16(27)19-9-6-11(15(24)25)26-14(12(9)18-8(2)21)13(23)10(22)7-20/h6,9-10,12-14,20,22-23H,3-5,7H2,1-2H3,(H,18,21)(H,24,25)(H2,17,19,27)/t9-,10+,12+,13+,14+/m0/s1
• InChIKey: KZXSWIMYIVIGRQ-NRFQWKTPSA-N
• XLogP: -1.79
• TPSA: 160.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 66574218) is (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-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-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCNC(=S)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O.

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

The InChIKey is KZXSWIMYIVIGRQ-NRFQWKTPSA-N. The full InChI is InChI=1S/C16H27N3O7S/c1-3-4-5-17-16(27)19-9-6-11(15(24)25)26-14(12(9)18-8(2)21)13(23)10(22)7-20/h6,9-10,12-14,20,22-23H,3-5,7H2,1-2H3,(H,18,21)(H,24,25)(H2,17,19,27)/t9-,10+,12+,13+,14+/m0/s1.

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

(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of -1.79, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 66574218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).