(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C27H45NO6 — CID 22865841

About (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 22865841) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 22865841
• Molecular Formula: C27H45NO6
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.32
• IUPAC Name: (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: CC(C)[C@@H](Cc1ccc(C(C)(C)C)c(O)c1)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H45NO6/c1-16(2)19(13-18-10-11-20(22(29)14-18)26(4,5)6)15-21(23(30)12-17(3)24(31)32)28-25(33)34-27(7,8)9/h10-11,14,16-17,19,21,23,29-30H,12-13,15H2,1-9H3,(H,28,33)(H,31,32)/t17-,19+,21+,23+/m1/s1
• InChIKey: WVRRAYIKZYWCRK-FAHLNCGFSA-N
• XLogP: 5.26
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The IUPAC name of (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 22865841) is (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

What is the SMILES notation for (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The canonical SMILES for (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is CC(C)[C@@H](Cc1ccc(C(C)(C)C)c(O)c1)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O.

What is the InChIKey of (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The InChIKey is WVRRAYIKZYWCRK-FAHLNCGFSA-N. The full InChI is InChI=1S/C27H45NO6/c1-16(2)19(13-18-10-11-20(22(29)14-18)26(4,5)6)15-21(23(30)12-17(3)24(31)32)28-25(33)34-27(7,8)9/h10-11,14,16-17,19,21,23,29-30H,12-13,15H2,1-9H3,(H,28,33)(H,31,32)/t17-,19+,21+,23+/m1/s1.

What are the key properties of (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 479.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 22865841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).