(3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid

C114H112ClN15O31 — CID 159862423

About (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid

(3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid (PubChem CID 159862423) has the molecular formula C114H112ClN15O31 and a molecular weight of 2223.68 g/mol. Its IUPAC name is (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid
• PubChem CID: 159862423
• Molecular Formula: C114H112ClN15O31
• Molecular Weight: 2223.68 g/mol
• Exact Mass: 2221.73
• IUPAC Name: (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid
• SMILES: COc1ccccc1Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.Cc1ccc(Oc2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)ccn(C)c3=O)c2)cc1.Cc1cccc(Oc2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)ccn(C)c3=O)c2)c1.Cc1ccccc1Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(Oc3ccccc3Cl)c2)c1=O
• InChI: InChI=1S/C23H23N3O7.3C23H23N3O6.C22H20ClN3O6/c1-26-11-10-17(27)21(22(26)30)25-23(31)24-16(13-20(28)29)14-6-5-7-15(12-14)33-19-9-4-3-8-18(19)32-2;1-14-5-3-7-16(11-14)32-17-8-4-6-15(12-17)18(13-20(28)29)24-23(31)25-21-19(27)9-10-26(2)22(21)30;1-14-6-3-4-9-19(14)32-16-8-5-7-15(12-16)17(13-20(28)29)24-23(31)25-21-18(27)10-11-26(2)22(21)30;1-14-6-8-16(9-7-14)32-17-5-3-4-15(12-17)18(13-20(28)29)24-23(31)25-21-19(27)10-11-26(2)22(21)30;1-26-10-9-17(27)20(21(26)30)25-22(31)24-16(12-19(28)29)13-5-4-6-14(11-13)32-18-8-3-2-7-15(18)23/h3-12,16,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,17,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);2-11,16,27H,12H2,1H3,(H,28,29)(H2,24,25,31)/t16-;18-;17-;18-;16-/m00000/s1
• InChIKey: NRHWZERAYBHYCQ-KUTLEQITSA-N
• XLogP: 17.69
• TPSA: 658.68 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.68
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid (CID 159862423) is (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid is COc1ccccc1Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.Cc1ccc(Oc2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)ccn(C)c3=O)c2)cc1.Cc1cccc(Oc2cccc([C@H](CC(=O)O)NC(=O)Nc3c(O)ccn(C)c3=O)c2)c1.Cc1ccccc1Oc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(Oc3ccccc3Cl)c2)c1=O.

What is the InChIKey of (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid?

The InChIKey is NRHWZERAYBHYCQ-KUTLEQITSA-N. The full InChI is InChI=1S/C23H23N3O7.3C23H23N3O6.C22H20ClN3O6/c1-26-11-10-17(27)21(22(26)30)25-23(31)24-16(13-20(28)29)14-6-5-7-15(12-14)33-19-9-4-3-8-18(19)32-2;1-14-5-3-7-16(11-14)32-17-8-4-6-15(12-17)18(13-20(28)29)24-23(31)25-21-19(27)9-10-26(2)22(21)30;1-14-6-3-4-9-19(14)32-16-8-5-7-15(12-16)17(13-20(28)29)24-23(31)25-21-18(27)10-11-26(2)22(21)30;1-14-6-8-16(9-7-14)32-17-5-3-4-15(12-17)18(13-20(28)29)24-23(31)25-21-19(27)10-11-26(2)22(21)30;1-26-10-9-17(27)20(21(26)30)25-22(31)24-16(12-19(28)29)13-5-4-6-14(11-13)32-18-8-3-2-7-15(18)23/h3-12,16,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,17,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31);2-11,16,27H,12H2,1H3,(H,28,29)(H2,24,25,31)/t16-;18-;17-;18-;16-/m00000/s1.

What are the key properties of (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid?

(3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid has a molecular weight of 2223.68 g/mol, XLogP of 17.69, 36 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2-chlorophenoxy)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methylphenoxy)phenyl]propanoic acid;(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 159862423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).