4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole

C23H25N4O5S2- — CID 134173671

About 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 134173671) has the molecular formula C23H25N4O5S2- and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole
• PubChem CID: 134173671
• Molecular Formula: C23H25N4O5S2-
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.13
• IUPAC Name: 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole
• SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1csc(C)n1
• InChI: InChI=1S/C23H26N4O5S2/c1-15-24-21(14-33-15)19(12-17-8-10-18(11-9-17)27-34(30)31)25-22(28)20(26-23(29)32-2)13-16-6-4-3-5-7-16/h3-11,14,19-20,27H,12-13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/p-1/t19-,20-/m0/s1
• InChIKey: PHAJBPXEKDFAAQ-PMACEKPBSA-M
• XLogP: 3.02
• TPSA: 132.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole?

The IUPAC name of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole (CID 134173671) is 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole.

What is the SMILES notation for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole?

The canonical SMILES for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1csc(C)n1.

What is the InChIKey of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole?

The InChIKey is PHAJBPXEKDFAAQ-PMACEKPBSA-M. The full InChI is InChI=1S/C23H26N4O5S2/c1-15-24-21(14-33-15)19(12-17-8-10-18(11-9-17)27-34(30)31)25-22(28)20(26-23(29)32-2)13-16-6-4-3-5-7-16/h3-11,14,19-20,27H,12-13H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/p-1/t19-,20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole?

4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 501.61 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 134173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).