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

C25H23Br2NO5 — CID 23648085

IUPAC(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C25H23Br2NO5/c1-14(2)18-13-17(8-9-21(18)29)33-24-19(26)10-15(11-20(24)27)12-22(30)28-23(25(31)32)16-6-4-3-5-7-16/h3-11,13-14,23,29H,12H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeyRTHIDWPAXBKXPV-QHCPKHFHSA-N
MW577.27 g/mol
LogP6.32
Rot. Bonds8

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

(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid (PubChem CID 23648085) has the molecular formula C25H23Br2NO5 and a molecular weight of 577.27 g/mol. Its IUPAC name is (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid
PubChem CID23648085
Molecular FormulaC25H23Br2NO5
Molecular Weight577.27 g/mol
Exact Mass574.99
IUPAC Name(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cc2Br)ccc1O
InChIInChI=1S/C25H23Br2NO5/c1-14(2)18-13-17(8-9-21(18)29)33-24-19(26)10-15(11-20(24)27)12-22(30)28-23(25(31)32)16-6-4-3-5-7-16/h3-11,13-14,23,29H,12H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeyRTHIDWPAXBKXPV-QHCPKHFHSA-N
XLogP6.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid (CID 23648085) is (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid is CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cc2Br)ccc1O.
What is the InChIKey of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is RTHIDWPAXBKXPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23Br2NO5/c1-14(2)18-13-17(8-9-21(18)29)33-24-19(26)10-15(11-20(24)27)12-22(30)28-23(25(31)32)16-6-4-3-5-7-16/h3-11,13-14,23,29H,12H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 577.27 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]-2-phenylacetic acid is sourced from PubChem (CID 23648085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).