(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H20FN3O5 — CID 135366111

IUPAC(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccccc3)ccc2F)c1=O
InChIInChI=1S/C22H20FN3O5/c1-26-10-9-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-11-14(7-8-16(15)23)13-5-3-2-4-6-13/h2-11,17,27H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-/m0/s1
InChIKeyMKYLSIYESHFIAX-KRWDZBQOSA-N
MW425.42 g/mol
LogP3.23
Rot. Bonds6

About (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135366111) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135366111
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccccc3)ccc2F)c1=O
InChIInChI=1S/C22H20FN3O5/c1-26-10-9-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-11-14(7-8-16(15)23)13-5-3-2-4-6-13/h2-11,17,27H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-/m0/s1
InChIKeyMKYLSIYESHFIAX-KRWDZBQOSA-N
XLogP3.23
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135366111) is (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccccc3)ccc2F)c1=O.
What is the InChIKey of (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is MKYLSIYESHFIAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-26-10-9-18(27)20(21(26)30)25-22(31)24-17(12-19(28)29)15-11-14(7-8-16(15)23)13-5-3-2-4-6-13/h2-11,17,27H,12H2,1H3,(H,28,29)(H2,24,25,31)/t17-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 425.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135366111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).