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

C17H20ClF3N2O5 — CID 10789564

IUPAC(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O5/c1-8(2)12(14(25)26)23(4)13(24)9-5-6-11(10(18)7-9)22-15(27)16(3,28)17(19,20)21/h5-8,12,28H,1-4H3,(H,22,27)(H,25,26)/t12-,16+/m0/s1
InChIKeyTWRWVLYTPAORIW-BLLLJJGKSA-N
MW424.80 g/mol
LogP2.77
Rot. Bonds6

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

(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 10789564) has the molecular formula C17H20ClF3N2O5 and a molecular weight of 424.80 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid
PubChem CID10789564
Molecular FormulaC17H20ClF3N2O5
Molecular Weight424.80 g/mol
Exact Mass424.10
IUPAC Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O5/c1-8(2)12(14(25)26)23(4)13(24)9-5-6-11(10(18)7-9)22-15(27)16(3,28)17(19,20)21/h5-8,12,28H,1-4H3,(H,22,27)(H,25,26)/t12-,16+/m0/s1
InChIKeyTWRWVLYTPAORIW-BLLLJJGKSA-N
XLogP2.77
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 52.77
H-Bond Donors ≤ 53
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]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid (CID 10789564) is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is TWRWVLYTPAORIW-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H20ClF3N2O5/c1-8(2)12(14(25)26)23(4)13(24)9-5-6-11(10(18)7-9)22-15(27)16(3,28)17(19,20)21/h5-8,12,28H,1-4H3,(H,22,27)(H,25,26)/t12-,16+/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 424.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 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]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10789564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).