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

C20H17ClF3N2NaO5 — CID 23664150

IUPACsodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1Cl)C(F)(F)F.[Na+]
InChIInChI=1S/C20H18ClF3N2O5.Na/c1-19(31,20(22,23)24)18(30)26-14-8-7-12(10-13(14)21)16(27)25-15(17(28)29)9-11-5-3-2-4-6-11;/h2-8,10,15,31H,9H2,1H3,(H,25,27)(H,26,30)(H,28,29);/q;+1/p-1/t15-,19+;/m0./s1
InChIKeyMNOMVFVDYIQHPH-WRRDZZDISA-M
MW480.80 g/mol
LogP-1.31
Rot. Bonds7

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

sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate (PubChem CID 23664150) has the molecular formula C20H17ClF3N2NaO5 and a molecular weight of 480.80 g/mol. Its IUPAC name is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
PubChem CID23664150
Molecular FormulaC20H17ClF3N2NaO5
Molecular Weight480.80 g/mol
Exact Mass480.07
IUPAC Namesodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1Cl)C(F)(F)F.[Na+]
InChIInChI=1S/C20H18ClF3N2O5.Na/c1-19(31,20(22,23)24)18(30)26-14-8-7-12(10-13(14)21)16(27)25-15(17(28)29)9-11-5-3-2-4-6-11;/h2-8,10,15,31H,9H2,1H3,(H,25,27)(H,26,30)(H,28,29);/q;+1/p-1/t15-,19+;/m0./s1
InChIKeyMNOMVFVDYIQHPH-WRRDZZDISA-M
XLogP-1.31
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
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]amino]-3-phenylpropanoate?
The IUPAC name of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate (CID 23664150) is sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate is C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1Cl)C(F)(F)F.[Na+].
What is the InChIKey of sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is MNOMVFVDYIQHPH-WRRDZZDISA-M. The full InChI is InChI=1S/C20H18ClF3N2O5.Na/c1-19(31,20(22,23)24)18(30)26-14-8-7-12(10-13(14)21)16(27)25-15(17(28)29)9-11-5-3-2-4-6-11;/h2-8,10,15,31H,9H2,1H3,(H,25,27)(H,26,30)(H,28,29);/q;+1/p-1/t15-,19+;/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]amino]-3-phenylpropanoate?
sodium (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 480.80 g/mol, XLogP of -1.31, 7 rotatable bonds, 3 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]amino]-3-phenylpropanoate is sourced from PubChem (CID 23664150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).