tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate

C28H47BrN2O5 — CID 69228266

About tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate

tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate (PubChem CID 69228266) has the molecular formula C28H47BrN2O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate
• PubChem CID: 69228266
• Molecular Formula: C28H47BrN2O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 570.27
• IUPAC Name: tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate
• SMILES: CCCCC(C)(C)C(=O)NC(N)[C@@H](O)[C@H](C[C@@H](Cc1ccc(Br)c(O)c1)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H47BrN2O5/c1-9-10-13-28(7,8)26(35)31-24(30)23(33)20(25(34)36-27(4,5)6)16-19(17(2)3)14-18-11-12-21(29)22(32)15-18/h11-12,15,17,19-20,23-24,32-33H,9-10,13-14,16,30H2,1-8H3,(H,31,35)/t19-,20+,23+,24?/m1/s1
• InChIKey: ACDGXTJMTAGZBU-LSSMUYGWSA-N
• XLogP: 5.30
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate?

The IUPAC name of tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate (CID 69228266) is tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate?

The canonical SMILES for tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate is CCCCC(C)(C)C(=O)NC(N)[C@@H](O)[C@H](C[C@@H](Cc1ccc(Br)c(O)c1)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate?

The InChIKey is ACDGXTJMTAGZBU-LSSMUYGWSA-N. The full InChI is InChI=1S/C28H47BrN2O5/c1-9-10-13-28(7,8)26(35)31-24(30)23(33)20(25(34)36-27(4,5)6)16-19(17(2)3)14-18-11-12-21(29)22(32)15-18/h11-12,15,17,19-20,23-24,32-33H,9-10,13-14,16,30H2,1-8H3,(H,31,35)/t19-,20+,23+,24?/m1/s1.

What are the key properties of tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate?

tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate has a molecular weight of 571.60 g/mol, XLogP of 5.30, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[(1S)-2-amino-2-(2,2-dimethylhexanoylamino)-1-hydroxyethyl]-4-[(4-bromo-3-hydroxyphenyl)methyl]-5-methylhexanoate is sourced from PubChem (CID 69228266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).