(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

C28H47NO8S — CID 87931410

About (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (PubChem CID 87931410) has the molecular formula C28H47NO8S and a molecular weight of 557.75 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• PubChem CID: 87931410
• Molecular Formula: C28H47NO8S
• Molecular Weight: 557.75 g/mol
• Exact Mass: 557.30
• IUPAC Name: (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OCCC(C)=S(=O)=O
• InChI: InChI=1S/C28H47NO8S/c1-18(2)22(16-24(29)25(30)17-23(19(3)4)28(31)32)14-21-8-9-26(37-13-10-20(5)38(33)34)27(15-21)36-12-7-11-35-6/h8-9,15,18-19,22-25,30H,7,10-14,16-17,29H2,1-6H3,(H,31,32)/t22-,23-,24-,25-/m0/s1
• InChIKey: JBBZHBAVQCNPBC-QORCZRPOSA-N
• XLogP: 3.58
• TPSA: 145.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The IUPAC name of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (CID 87931410) is (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

What is the SMILES notation for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The canonical SMILES for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OCCC(C)=S(=O)=O.

What is the InChIKey of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The InChIKey is JBBZHBAVQCNPBC-QORCZRPOSA-N. The full InChI is InChI=1S/C28H47NO8S/c1-18(2)22(16-24(29)25(30)17-23(19(3)4)28(31)32)14-21-8-9-26(37-13-10-20(5)38(33)34)27(15-21)36-12-7-11-35-6/h8-9,15,18-19,22-25,30H,7,10-14,16-17,29H2,1-6H3,(H,31,32)/t22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid has a molecular weight of 557.75 g/mol, XLogP of 3.58, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 87931410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).