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

C27H45NO5 — CID 22865871

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

(4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 22865871) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 22865871
• Molecular Formula: C27H45NO5
• Molecular Weight: 463.66 g/mol
• Exact Mass: 463.33
• IUPAC Name: (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: CC(C[C@H](O)[C@H](C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H45NO5/c1-17(2)20(15-19-10-12-21(13-11-19)26(4,5)6)16-22(23(29)14-18(3)24(30)31)28-25(32)33-27(7,8)9/h10-13,17-18,20,22-23,29H,14-16H2,1-9H3,(H,28,32)(H,30,31)/t18?,20-,22-,23-/m0/s1
• InChIKey: FBUZUSHBSCUNHI-AIICXWBISA-N
• XLogP: 5.55
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 22865871) is (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

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

The canonical SMILES for (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is CC(C[C@H](O)[C@H](C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C)NC(=O)OC(C)(C)C)C(=O)O.

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

The InChIKey is FBUZUSHBSCUNHI-AIICXWBISA-N. The full InChI is InChI=1S/C27H45NO5/c1-17(2)20(15-19-10-12-21(13-11-19)26(4,5)6)16-22(23(29)14-18(3)24(30)31)28-25(32)33-27(7,8)9/h10-13,17-18,20,22-23,29H,14-16H2,1-9H3,(H,28,32)(H,30,31)/t18?,20-,22-,23-/m0/s1.

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

(4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 463.66 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 22865871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).