[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

C23H31NO4 — CID 122484382

IUPAC[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3/t17-/m0/s1
InChIKeyDOPLAHJRDNOTFI-KRWDZBQOSA-N
MW385.50 g/mol
LogP3.99
Rot. Bonds8

About [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122484382) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122484382
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)O[C@@H](C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3/t17-/m0/s1
InChIKeyDOPLAHJRDNOTFI-KRWDZBQOSA-N
XLogP3.99
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122484382) is [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)O[C@@H](C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is DOPLAHJRDNOTFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3/t17-/m0/s1.
What are the key properties of [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
[(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 385.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-aminopropan-2-yl] 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122484382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).