(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid

C21H21F4NO4 — CID 11711595

IUPAC(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIInChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyBDLLIPYDNFENMY-ZDUSSCGKSA-N
MW427.39 g/mol
LogP4.44
Rot. Bonds8

About (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid

(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid (PubChem CID 11711595) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid
PubChem CID11711595
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIInChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChIKeyBDLLIPYDNFENMY-ZDUSSCGKSA-N
XLogP4.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid (CID 11711595) is (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid is CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid?
The InChIKey is BDLLIPYDNFENMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid?
(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid has a molecular weight of 427.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 11711595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).