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

C15H15ClF3N2NaO5 — CID 23667852

IUPACsodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate
SMILESC[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/C15H16ClF3N2O5.Na/c1-7(12(23)24)21(3)11(22)8-4-5-10(9(16)6-8)20-13(25)14(2,26)15(17,18)19;/h4-7,26H,1-3H3,(H,20,25)(H,23,24);/q;+1/p-1/t7-,14+;/m0./s1
InChIKeyDKKDMCGRULWRGJ-MNUGBEKZSA-M
MW418.73 g/mol
LogP-2.19
Rot. Bonds5

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

sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 23667852) has the molecular formula C15H15ClF3N2NaO5 and a molecular weight of 418.73 g/mol. Its IUPAC name is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate
PubChem CID23667852
Molecular FormulaC15H15ClF3N2NaO5
Molecular Weight418.73 g/mol
Exact Mass418.05
IUPAC Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate
SMILESC[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/C15H16ClF3N2O5.Na/c1-7(12(23)24)21(3)11(22)8-4-5-10(9(16)6-8)20-13(25)14(2,26)15(17,18)19;/h4-7,26H,1-3H3,(H,20,25)(H,23,24);/q;+1/p-1/t7-,14+;/m0./s1
InChIKeyDKKDMCGRULWRGJ-MNUGBEKZSA-M
XLogP-2.19
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]propanoate?
The IUPAC name of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate (CID 23667852) is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate is 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]propanoate?
The InChIKey is DKKDMCGRULWRGJ-MNUGBEKZSA-M. The full InChI is InChI=1S/C15H16ClF3N2O5.Na/c1-7(12(23)24)21(3)11(22)8-4-5-10(9(16)6-8)20-13(25)14(2,26)15(17,18)19;/h4-7,26H,1-3H3,(H,20,25)(H,23,24);/q;+1/p-1/t7-,14+;/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]propanoate?
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 418.73 g/mol, XLogP of -2.19, 5 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]propanoate is sourced from PubChem (CID 23667852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).