(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate

C138H132Cl12N16O22 — CID 157163900

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 157163900) has the molecular formula C138H132Cl12N16O22 and a molecular weight of 2792.10 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
• PubChem CID: 157163900
• Molecular Formula: C138H132Cl12N16O22
• Molecular Weight: 2792.10 g/mol
• Exact Mass: 2784.60
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1.O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(N[C@@H](Cc1cccc(OCCCCc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1cccc(OCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H26Cl2N4O4.C26H24Cl2N4O4.C25H24Cl2N2O4.C23H21Cl2N3O4.C20H21Cl2NO3.C17H16Cl2N2O3/c1-37-27(36)22(33-26(35)24-20(28)5-2-6-21(24)29)14-16-7-10-18(11-8-16)31-23(34)15-19-12-9-17-4-3-13-30-25(17)32-19;27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18;26-20-11-6-12-21(27)23(20)24(30)29-22(25(31)32)16-17-7-5-10-19(15-17)33-14-4-2-9-18-8-1-3-13-28-18;24-17-7-4-8-18(25)21(17)22(29)28-19(23(30)31)14-15-5-3-6-16(13-15)32-12-11-27-20-9-1-2-10-26-20;1-12(2)26-20(25)17(11-14-9-7-13(3)8-10-14)23-19(24)18-15(21)5-4-6-16(18)22;1-24-17(23)14(9-10-5-7-11(20)8-6-10)21-16(22)15-12(18)3-2-4-13(15)19/h2,5-12,22H,3-4,13-15H2,1H3,(H,30,32)(H,31,34)(H,33,35);1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36);1,3,5-8,10-13,15,22H,2,4,9,14,16H2,(H,29,30)(H,31,32);1-10,13,19H,11-12,14H2,(H,26,27)(H,28,29)(H,30,31);4-10,12,17H,11H2,1-3H3,(H,23,24);2-8,14H,9,20H2,1H3,(H,21,22)/t22-;21-;22-;19-;17-;14-/m000000/s1
• InChIKey: AMROHSBFGOKSAK-VFZMKQMRSA-N
• XLogP: 26.00
• TPSA: 555.73 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2792.10
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate (CID 157163900) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1.O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(N[C@@H](Cc1cccc(OCCCCc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1cccc(OCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate?

The InChIKey is AMROHSBFGOKSAK-VFZMKQMRSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4.C26H24Cl2N4O4.C25H24Cl2N2O4.C23H21Cl2N3O4.C20H21Cl2NO3.C17H16Cl2N2O3/c1-37-27(36)22(33-26(35)24-20(28)5-2-6-21(24)29)14-16-7-10-18(11-8-16)31-23(34)15-19-12-9-17-4-3-13-30-25(17)32-19;27-19-4-1-5-20(28)23(19)25(34)32-21(26(35)36)13-15-6-9-17(10-7-15)30-22(33)14-18-11-8-16-3-2-12-29-24(16)31-18;26-20-11-6-12-21(27)23(20)24(30)29-22(25(31)32)16-17-7-5-10-19(15-17)33-14-4-2-9-18-8-1-3-13-28-18;24-17-7-4-8-18(25)21(17)22(29)28-19(23(30)31)14-15-5-3-6-16(13-15)32-12-11-27-20-9-1-2-10-26-20;1-12(2)26-20(25)17(11-14-9-7-13(3)8-10-14)23-19(24)18-15(21)5-4-6-16(18)22;1-24-17(23)14(9-10-5-7-11(20)8-6-10)21-16(22)15-12(18)3-2-4-13(15)19/h2,5-12,22H,3-4,13-15H2,1H3,(H,30,32)(H,31,34)(H,33,35);1,4-11,21H,2-3,12-14H2,(H,29,31)(H,30,33)(H,32,34)(H,35,36);1,3,5-8,10-13,15,22H,2,4,9,14,16H2,(H,29,30)(H,31,32);1-10,13,19H,11-12,14H2,(H,26,27)(H,28,29)(H,30,31);4-10,12,17H,11H2,1-3H3,(H,23,24);2-8,14H,9,20H2,1H3,(H,21,22)/t22-;21-;22-;19-;17-;14-/m000000/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 2792.10 g/mol, XLogP of 26.00, 48 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(4-pyridin-2-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoic acid;methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]phenyl]propanoate;propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 157163900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).