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

C17H19ClF3N2NaO5 — CID 23692717

IUPACsodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1.[Na+]
InChIInChI=1S/C17H20ClF3N2O5.Na/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);/q;+1/p-1/t12-,16+;/m0./s1
InChIKeyGTSWOFZNQCTZAT-CVHDTDHSSA-M
MW446.79 g/mol
LogP-1.56
Rot. Bonds6

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

sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate (PubChem CID 23692717) has the molecular formula C17H19ClF3N2NaO5 and a molecular weight of 446.79 g/mol. Its IUPAC name is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate
PubChem CID23692717
Molecular FormulaC17H19ClF3N2NaO5
Molecular Weight446.79 g/mol
Exact Mass446.08
IUPAC Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1.[Na+]
InChIInChI=1S/C17H20ClF3N2O5.Na/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);/q;+1/p-1/t12-,16+;/m0./s1
InChIKeyGTSWOFZNQCTZAT-CVHDTDHSSA-M
XLogP-1.56
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Benzoyl-2-chlorophenyl)-2-hydroxy-2-methyl-3,3,3-trifluoropropionamide
CID 9799587
(R)-N-[2-Chloro-4-(piperidinocarbonyl)phenyl]-2-methyl-2-hydroxy-3,3,3-trifluoropropionamide
CID 10643403
N-[2-chloro-4-(piperidine-1-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287151
(2R)-N-[2-chloro-4-(morpholine-4-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10500024
3-chloro-N-(3-hydroxypropyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
CID 10523081
(2R)-N-(4-benzoyl-2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10547225
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-4-phenylbutanoic acid
CID 10743090
3-chloro-N-(3-hydroxypropyl)-N-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
CID 10809954
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10840047
3-chloro-N-(oxolan-2-ylmethyl)-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzamide
CID 15482202
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 23664150
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate
CID 23667852

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate (CID 23692717) is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate 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.[Na+].
What is the InChIKey of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate?
The InChIKey is GTSWOFZNQCTZAT-CVHDTDHSSA-M. The full InChI is InChI=1S/C17H20ClF3N2O5.Na/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);/q;+1/p-1/t12-,16+;/m0./s1.
What are the key properties of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate?
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate has a molecular weight of 446.79 g/mol, XLogP of -1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 23692717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).