(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid

C21H20ClF3N2O5 — CID 10743090

IUPAC(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O5/c1-20(32,21(23,24)25)19(31)27-15-10-8-13(11-14(15)22)17(28)26-16(18(29)30)9-7-12-5-3-2-4-6-12/h2-6,8,10-11,16,32H,7,9H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t16-,20+/m0/s1
InChIKeyNAYKFOMEZLGWOU-OXJNMPFZSA-N
MW472.85 g/mol
LogP3.41
Rot. Bonds8

About (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 10743090) has the molecular formula C21H20ClF3N2O5 and a molecular weight of 472.85 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID10743090
Molecular FormulaC21H20ClF3N2O5
Molecular Weight472.85 g/mol
Exact Mass472.10
IUPAC Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O5/c1-20(32,21(23,24)25)19(31)27-15-10-8-13(11-14(15)22)17(28)26-16(18(29)30)9-7-12-5-3-2-4-6-12/h2-6,8,10-11,16,32H,7,9H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t16-,20+/m0/s1
InChIKeyNAYKFOMEZLGWOU-OXJNMPFZSA-N
XLogP3.41
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid (CID 10743090) is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid is C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F.
What is the InChIKey of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is NAYKFOMEZLGWOU-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5/c1-20(32,21(23,24)25)19(31)27-15-10-8-13(11-14(15)22)17(28)26-16(18(29)30)9-7-12-5-3-2-4-6-12/h2-6,8,10-11,16,32H,7,9H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t16-,20+/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 472.85 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10743090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).