(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid

C21H23Br2NO6 — CID 23648088

IUPAC(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CCO)C(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H23Br2NO6/c1-11(2)14-10-13(3-4-18(14)26)30-20-15(22)7-12(8-16(20)23)9-19(27)24-17(5-6-25)21(28)29/h3-4,7-8,10-11,17,25-26H,5-6,9H2,1-2H3,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyFWJUTJOHYIEPMV-KRWDZBQOSA-N
MW545.22 g/mol
LogP4.33
Rot. Bonds9

About (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 23648088) has the molecular formula C21H23Br2NO6 and a molecular weight of 545.22 g/mol. Its IUPAC name is (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID23648088
Molecular FormulaC21H23Br2NO6
Molecular Weight545.22 g/mol
Exact Mass542.99
IUPAC Name(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CCO)C(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H23Br2NO6/c1-11(2)14-10-13(3-4-18(14)26)30-20-15(22)7-12(8-16(20)23)9-19(27)24-17(5-6-25)21(28)29/h3-4,7-8,10-11,17,25-26H,5-6,9H2,1-2H3,(H,24,27)(H,28,29)/t17-/m0/s1
InChIKeyFWJUTJOHYIEPMV-KRWDZBQOSA-N
XLogP4.33
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.22
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid (CID 23648088) is (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid is CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CCO)C(=O)O)cc2Br)ccc1O.
What is the InChIKey of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is FWJUTJOHYIEPMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23Br2NO6/c1-11(2)14-10-13(3-4-18(14)26)30-20-15(22)7-12(8-16(20)23)9-19(27)24-17(5-6-25)21(28)29/h3-4,7-8,10-11,17,25-26H,5-6,9H2,1-2H3,(H,24,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 545.22 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 23648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).