3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid

C27H38ClN5O3S — CID 170356219

About 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid

3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid (PubChem CID 170356219) has the molecular formula C27H38ClN5O3S and a molecular weight of 548.15 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid
• PubChem CID: 170356219
• Molecular Formula: C27H38ClN5O3S
• Molecular Weight: 548.15 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid
• SMILES: Cc1nc(C2CCC(N3CC(/C(N)=C/N(N)CCC(=O)O)OCC3Cc3ccc(Cl)cc3)CC2)sc1C
• InChI: InChI=1S/C27H38ClN5O3S/c1-17-18(2)37-27(31-17)20-5-9-22(10-6-20)33-15-25(24(29)14-32(30)12-11-26(34)35)36-16-23(33)13-19-3-7-21(28)8-4-19/h3-4,7-8,14,20,22-23,25H,5-6,9-13,15-16,29-30H2,1-2H3,(H,34,35)/b24-14-
• InChIKey: IQYJSVLSIVLZMY-OYKKKHCWSA-N
• XLogP: 4.20
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.15
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid (CID 170356219) is 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid is Cc1nc(C2CCC(N3CC(/C(N)=C/N(N)CCC(=O)O)OCC3Cc3ccc(Cl)cc3)CC2)sc1C.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid?

The InChIKey is IQYJSVLSIVLZMY-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H38ClN5O3S/c1-17-18(2)37-27(31-17)20-5-9-22(10-6-20)33-15-25(24(29)14-32(30)12-11-26(34)35)36-16-23(33)13-19-3-7-21(28)8-4-19/h3-4,7-8,14,20,22-23,25H,5-6,9-13,15-16,29-30H2,1-2H3,(H,34,35)/b24-14-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid?

3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid has a molecular weight of 548.15 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-[5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]ethenyl]amino]propanoic acid is sourced from PubChem (CID 170356219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).