(2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde

C85H95N11O14 — CID 157117863

About (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde

(2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde (PubChem CID 157117863) has the molecular formula C85H95N11O14 and a molecular weight of 1494.76 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde
• PubChem CID: 157117863
• Molecular Formula: C85H95N11O14
• Molecular Weight: 1494.76 g/mol
• Exact Mass: 1493.71
• IUPAC Name: (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde
• SMILES: CCC(=O)O.COC(=O)/C(=C/c1cccnc1)NC(C)=O.COC(=O)[C@@H](N)Cc1cccnc1.COC(=O)[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.COC(=O)[C@H](Cc1cccnc1)NC(C)=O.O=C[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.O=Cc1cccnc1
• InChI: InChI=1S/C23H24N2O2.C22H22N2O.C11H14N2O3.C11H12N2O3.C9H12N2O2.C6H5NO.C3H6O2/c1-27-23(26)22(15-21-13-8-14-24-16-21)25(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20;25-18-22(14-21-12-7-13-23-15-21)24(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20;2*1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9;1-13-9(12)8(10)5-7-3-2-4-11-6-7;8-5-6-2-1-3-7-4-6;1-2-3(4)5/h2-14,16,22H,15,17-18H2,1H3;1-13,15,18,22H,14,16-17H2;3-5,7,10H,6H2,1-2H3,(H,13,14);3-7H,1-2H3,(H,13,14);2-4,6,8H,5,10H2,1H3;1-5H;2H2,1H3,(H,4,5)/b;;;10-6-;;;/t2*22-;10-;;8-;;/m000.0../s1
• InChIKey: AHPPKBAHSVNMMM-ISTYYCOBSA-N
• XLogP: 10.30
• TPSA: 344.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.76
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde?

The IUPAC name of (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde (CID 157117863) is (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde.

What is the SMILES notation for (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde?

The canonical SMILES for (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde is CCC(=O)O.COC(=O)/C(=C/c1cccnc1)NC(C)=O.COC(=O)[C@@H](N)Cc1cccnc1.COC(=O)[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.COC(=O)[C@H](Cc1cccnc1)NC(C)=O.O=C[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.O=Cc1cccnc1.

What is the InChIKey of (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde?

The InChIKey is AHPPKBAHSVNMMM-ISTYYCOBSA-N. The full InChI is InChI=1S/C23H24N2O2.C22H22N2O.C11H14N2O3.C11H12N2O3.C9H12N2O2.C6H5NO.C3H6O2/c1-27-23(26)22(15-21-13-8-14-24-16-21)25(17-19-9-4-2-5-10-19)18-20-11-6-3-7-12-20;25-18-22(14-21-12-7-13-23-15-21)24(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20;2*1-8(14)13-10(11(15)16-2)6-9-4-3-5-12-7-9;1-13-9(12)8(10)5-7-3-2-4-11-6-7;8-5-6-2-1-3-7-4-6;1-2-3(4)5/h2-14,16,22H,15,17-18H2,1H3;1-13,15,18,22H,14,16-17H2;3-5,7,10H,6H2,1-2H3,(H,13,14);3-7H,1-2H3,(H,13,14);2-4,6,8H,5,10H2,1H3;1-5H;2H2,1H3,(H,4,5)/b;;;10-6-;;;/t2*22-;10-;;8-;;/m000.0../s1.

What are the key properties of (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde?

(2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde has a molecular weight of 1494.76 g/mol, XLogP of 10.30, 28 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde is sourced from PubChem (CID 157117863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).