(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid

C36H48N2O4S — CID 24821697

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 24821697) has the molecular formula C36H48N2O4S and a molecular weight of 604.86 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 24821697
• Molecular Formula: C36H48N2O4S
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.33
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3)c2)C(C)C)cc1
• InChI: InChI=1S/C36H48N2O4S/c1-8-28(9-2)29-16-18-32(19-17-29)38(25(3)4)22-26-12-10-14-30(20-26)31-15-11-13-27(21-31)23-43-24-33(34(39)40)37-35(41)42-36(5,6)7/h10-21,25,28,33H,8-9,22-24H2,1-7H3,(H,37,41)(H,39,40)/t33-/m0/s1
• InChIKey: JZZZGHWXTOIKFE-XIFFEERXSA-N
• XLogP: 8.88
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid (CID 24821697) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3cccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3)c2)C(C)C)cc1.

What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is JZZZGHWXTOIKFE-XIFFEERXSA-N. The full InChI is InChI=1S/C36H48N2O4S/c1-8-28(9-2)29-16-18-32(19-17-29)38(25(3)4)22-26-12-10-14-30(20-26)31-15-11-13-27(21-31)23-43-24-33(34(39)40)37-35(41)42-36(5,6)7/h10-21,25,28,33H,8-9,22-24H2,1-7H3,(H,37,41)(H,39,40)/t33-/m0/s1.

What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid?

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 604.86 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 24821697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).