(2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

C47H66N8O12 — CID 158601950

About (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

(2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 158601950) has the molecular formula C47H66N8O12 and a molecular weight of 935.09 g/mol. Its IUPAC name is (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• PubChem CID: 158601950
• Molecular Formula: C47H66N8O12
• Molecular Weight: 935.09 g/mol
• Exact Mass: 934.48
• IUPAC Name: (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• SMILES: CCCC/N=C(\N)c1ccc(OC[C@H](OC)C(=O)O)cc1.CO[C@@H](COc1ccc(/C(N)=N/C2CCNCC2)cc1)C(=O)O.CO[C@@H](COc1ccc(/C(N)=N/C2[C@H]3CNC[C@@H]23)cc1)C(=O)O
• InChI: InChI=1S/C16H21N3O4.C16H23N3O4.C15H22N2O4/c1-22-13(16(20)21)8-23-10-4-2-9(3-5-10)15(17)19-14-11-6-18-7-12(11)14;1-22-14(16(20)21)10-23-13-4-2-11(3-5-13)15(17)19-12-6-8-18-9-7-12;1-3-4-9-17-14(16)11-5-7-12(8-6-11)21-10-13(20-2)15(18)19/h2-5,11-14,18H,6-8H2,1H3,(H2,17,19)(H,20,21);2-5,12,14,18H,6-10H2,1H3,(H2,17,19)(H,20,21);5-8,13H,3-4,9-10H2,1-2H3,(H2,16,17)(H,18,19)/t11-,12+,13-,14?;14-;13-/m000/s1
• InChIKey: HVSXGAZTYCSWHA-FRYKVLMASA-N
• XLogP: 2.38
• TPSA: 306.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.09
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The IUPAC name of (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (CID 158601950) is (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The canonical SMILES for (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is CCCC/N=C(\N)c1ccc(OC[C@H](OC)C(=O)O)cc1.CO[C@@H](COc1ccc(/C(N)=N/C2CCNCC2)cc1)C(=O)O.CO[C@@H](COc1ccc(/C(N)=N/C2[C@H]3CNC[C@@H]23)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The InChIKey is HVSXGAZTYCSWHA-FRYKVLMASA-N. The full InChI is InChI=1S/C16H21N3O4.C16H23N3O4.C15H22N2O4/c1-22-13(16(20)21)8-23-10-4-2-9(3-5-10)15(17)19-14-11-6-18-7-12(11)14;1-22-14(16(20)21)10-23-13-4-2-11(3-5-13)15(17)19-12-6-8-18-9-7-12;1-3-4-9-17-14(16)11-5-7-12(8-6-11)21-10-13(20-2)15(18)19/h2-5,11-14,18H,6-8H2,1H3,(H2,17,19)(H,20,21);2-5,12,14,18H,6-10H2,1H3,(H2,17,19)(H,20,21);5-8,13H,3-4,9-10H2,1-2H3,(H2,16,17)(H,18,19)/t11-,12+,13-,14?;14-;13-/m000/s1.

What are the key properties of (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

(2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 935.09 g/mol, XLogP of 2.38, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 158601950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).