[(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate

C23H29ClN3O6PS — CID 70843817

About [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate

[(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate (PubChem CID 70843817) has the molecular formula C23H29ClN3O6PS and a molecular weight of 541.99 g/mol. Its IUPAC name is [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate
• PubChem CID: 70843817
• Molecular Formula: C23H29ClN3O6PS
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.12
• IUPAC Name: [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate
• SMILES: Cc1cc(-c2nnc(-c3ccc(OC(C)C)c(C)c3)s2)c(Cl)cc1OC[C@H](N)[C@H](C)OP(=O)(O)O
• InChI: InChI=1S/C23H29ClN3O6PS/c1-12(2)32-20-7-6-16(8-13(20)3)22-26-27-23(35-22)17-9-14(4)21(10-18(17)24)31-11-19(25)15(5)33-34(28,29)30/h6-10,12,15,19H,11,25H2,1-5H3,(H2,28,29,30)/t15-,19-/m0/s1
• InChIKey: OJUCQKOEQUDCII-KXBFYZLASA-N
• XLogP: 5.13
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate (CID 70843817) is [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate is Cc1cc(-c2nnc(-c3ccc(OC(C)C)c(C)c3)s2)c(Cl)cc1OC[C@H](N)[C@H](C)OP(=O)(O)O.

What is the InChIKey of [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate?

The InChIKey is OJUCQKOEQUDCII-KXBFYZLASA-N. The full InChI is InChI=1S/C23H29ClN3O6PS/c1-12(2)32-20-7-6-16(8-13(20)3)22-26-27-23(35-22)17-9-14(4)21(10-18(17)24)31-11-19(25)15(5)33-34(28,29)30/h6-10,12,15,19H,11,25H2,1-5H3,(H2,28,29,30)/t15-,19-/m0/s1.

What are the key properties of [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate?

[(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate has a molecular weight of 541.99 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-amino-4-[5-chloro-2-methyl-4-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 70843817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).