(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid

C32H39F2NO4 — CID 25071332

IUPAC(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C32H39F2NO4/c1-3-7-39-29-14-27(33)23(11-22(4-2)31(37)38)12-24(29)18-35-30(36)26-6-5-25(13-28(26)34)32-15-19-8-20(16-32)10-21(9-19)17-32/h5-6,12-14,19-22H,3-4,7-11,15-18H2,1-2H3,(H,35,36)(H,37,38)/t19?,20?,21?,22-,32?/m0/s1
InChIKeyXWDWDQGJOOSFCU-CFVCEQMKSA-N
MW539.66 g/mol
LogP6.80
Rot. Bonds11

About (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid

(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid (PubChem CID 25071332) has the molecular formula C32H39F2NO4 and a molecular weight of 539.66 g/mol. Its IUPAC name is (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
PubChem CID25071332
Molecular FormulaC32H39F2NO4
Molecular Weight539.66 g/mol
Exact Mass539.28
IUPAC Name(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid
SMILESCCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C32H39F2NO4/c1-3-7-39-29-14-27(33)23(11-22(4-2)31(37)38)12-24(29)18-35-30(36)26-6-5-25(13-28(26)34)32-15-19-8-20(16-32)10-21(9-19)17-32/h5-6,12-14,19-22H,3-4,7-11,15-18H2,1-2H3,(H,35,36)(H,37,38)/t19?,20?,21?,22-,32?/m0/s1
InChIKeyXWDWDQGJOOSFCU-CFVCEQMKSA-N
XLogP6.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid (CID 25071332) is (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid is CCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
The InChIKey is XWDWDQGJOOSFCU-CFVCEQMKSA-N. The full InChI is InChI=1S/C32H39F2NO4/c1-3-7-39-29-14-27(33)23(11-22(4-2)31(37)38)12-24(29)18-35-30(36)26-6-5-25(13-28(26)34)32-15-19-8-20(16-32)10-21(9-19)17-32/h5-6,12-14,19-22H,3-4,7-11,15-18H2,1-2H3,(H,35,36)(H,37,38)/t19?,20?,21?,22-,32?/m0/s1.
What are the key properties of (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid?
(2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid has a molecular weight of 539.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[[4-(1-adamantyl)-2-fluorobenzoyl]amino]methyl]-2-fluoro-4-propoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 25071332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).