(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid

C21H16ClF3N4O4 — CID 59841816

IUPAC(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
SMILESN[C@@H](COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31)/t16-/m0/s1
InChIKeyILOHBRHPZNHXJE-INIZCTEOSA-N
MW480.83 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid

(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid (PubChem CID 59841816) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
PubChem CID59841816
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.83 g/mol
Exact Mass480.08
IUPAC Name(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
SMILESN[C@@H](COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31)/t16-/m0/s1
InChIKeyILOHBRHPZNHXJE-INIZCTEOSA-N
XLogP4.50
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid (CID 59841816) is (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid is N[C@@H](COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The InChIKey is ILOHBRHPZNHXJE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid has a molecular weight of 480.83 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid is sourced from PubChem (CID 59841816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).