4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid

C20H16Cl3N5O5S — CID 23285557

About 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid (PubChem CID 23285557) has the molecular formula C20H16Cl3N5O5S and a molecular weight of 544.80 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
• PubChem CID: 23285557
• Molecular Formula: C20H16Cl3N5O5S
• Molecular Weight: 544.80 g/mol
• Exact Mass: 542.99
• IUPAC Name: 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
• SMILES: O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)ccc(Cl)c1Cl
• InChI: InChI=1S/C20H16Cl3N5O5S/c21-12-6-7-13(22)18(17(12)23)34-19-25-26-27-28(19)9-15(29)14(8-16(30)31)24-20(32)33-10-11-4-2-1-3-5-11/h1-7,14H,8-10H2,(H,24,32)(H,30,31)
• InChIKey: KOCCZEPHGLFWKI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.80
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid?

The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid (CID 23285557) is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid.

What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid?

The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)ccc(Cl)c1Cl.

What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid?

The InChIKey is KOCCZEPHGLFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O5S/c21-12-6-7-13(22)18(17(12)23)34-19-25-26-27-28(19)9-15(29)14(8-16(30)31)24-20(32)33-10-11-4-2-1-3-5-11/h1-7,14H,8-10H2,(H,24,32)(H,30,31).

What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid?

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid has a molecular weight of 544.80 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 23285557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).