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

C30H44N2O4S — CID 91098387

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 91098387) has the molecular formula C30H44N2O4S and a molecular weight of 528.76 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 91098387
• Molecular Formula: C30H44N2O4S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.30
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CCC(CC)c1ccc(N(Cc2ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)C(C)C)cc1
• InChI: InChI=1S/C30H44N2O4S/c1-8-24(9-2)25-14-16-26(17-15-25)32(21(3)4)18-22-10-12-23(13-11-22)19-37-20-27(28(33)34)31-29(35)36-30(5,6)7/h10-17,21,24,27H,8-9,18-20H2,1-7H3,(H,31,35)(H,33,34)/t27-/m0/s1
• InChIKey: XJJQKTBKZBYCMI-MHZLTWQESA-N
• XLogP: 7.22
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	7.22
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-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid (CID 91098387) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid is CCC(CC)c1ccc(N(Cc2ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)C(C)C)cc1.

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

The InChIKey is XJJQKTBKZBYCMI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H44N2O4S/c1-8-24(9-2)25-14-16-26(17-15-25)32(21(3)4)18-22-10-12-23(13-11-22)19-37-20-27(28(33)34)31-29(35)36-30(5,6)7/h10-17,21,24,27H,8-9,18-20H2,1-7H3,(H,31,35)(H,33,34)/t27-/m0/s1.

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 528.76 g/mol, XLogP of 7.22, 13 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-[[4-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 91098387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).