2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid

C30H43NO6S — CID 58666078

About 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid

2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid (PubChem CID 58666078) has the molecular formula C30H43NO6S and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid
• PubChem CID: 58666078
• Molecular Formula: C30H43NO6S
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid
• SMILES: CCCCS(=O)CCCN(CCCCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1)CC(=O)O
• InChI: InChI=1S/C30H43NO6S/c1-3-4-18-38(36)19-8-17-31(21-29(34)35)16-7-5-6-9-27-26-15-14-25(33)20-28(26)37-22-30(27,2)23-10-12-24(32)13-11-23/h10-15,20,27,32-33H,3-9,16-19,21-22H2,1-2H3,(H,34,35)/t27-,30-,38?/m1/s1
• InChIKey: PDMYBYMRPCTWLV-ZJJPVKTPSA-N
• XLogP: 5.42
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid?

The IUPAC name of 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid (CID 58666078) is 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid.

What is the SMILES notation for 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid?

The canonical SMILES for 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid is CCCCS(=O)CCCN(CCCCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1)CC(=O)O.

What is the InChIKey of 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid?

The InChIKey is PDMYBYMRPCTWLV-ZJJPVKTPSA-N. The full InChI is InChI=1S/C30H43NO6S/c1-3-4-18-38(36)19-8-17-31(21-29(34)35)16-7-5-6-9-27-26-15-14-25(33)20-28(26)37-22-30(27,2)23-10-12-24(32)13-11-23/h10-15,20,27,32-33H,3-9,16-19,21-22H2,1-2H3,(H,34,35)/t27-,30-,38?/m1/s1.

What are the key properties of 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid?

2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid has a molecular weight of 545.74 g/mol, XLogP of 5.42, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid is sourced from PubChem (CID 58666078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).