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

C20H18ClF3N2O5 — CID 102461221

IUPAC(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O5/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)/t15-,19?/m0/s1
InChIKeySRCSURSLBOIZMP-FUKCDUGKSA-N
MW458.82 g/mol
LogP3.02
Rot. Bonds7

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

(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 102461221) has the molecular formula C20H18ClF3N2O5 and a molecular weight of 458.82 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID102461221
Molecular FormulaC20H18ClF3N2O5
Molecular Weight458.82 g/mol
Exact Mass458.09
IUPAC Name(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O5/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)/t15-,19?/m0/s1
InChIKeySRCSURSLBOIZMP-FUKCDUGKSA-N
XLogP3.02
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.02
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-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 102461221) is (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid is CC(O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1Cl)C(F)(F)F.
What is the InChIKey of (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SRCSURSLBOIZMP-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5/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)/t15-,19?/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 458.82 g/mol, XLogP of 3.02, 7 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-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102461221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).