3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid

C31H40N4O6S — CID 69359249

About 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid

3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid (PubChem CID 69359249) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
• PubChem CID: 69359249
• Molecular Formula: C31H40N4O6S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(=O)O)c2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H40N4O6S/c1-2-33-26-17-25(18-27(19-26)35-13-6-7-14-42(35,40)41)30(37)34-28(16-22-9-4-3-5-10-22)29(36)21-32-20-23-11-8-12-24(15-23)31(38)39/h3-5,8-12,15,17-19,28-29,32-33,36,40-41H,2,6-7,13-14,16,20-21H2,1H3,(H,34,37)(H,38,39)/t28-,29+/m0/s1
• InChIKey: HXTZBSPOYCBGCM-URLMMPGGSA-N
• XLogP: 4.57
• TPSA: 154.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid (CID 69359249) is 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(=O)O)c2)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid?

The InChIKey is HXTZBSPOYCBGCM-URLMMPGGSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-2-33-26-17-25(18-27(19-26)35-13-6-7-14-42(35,40)41)30(37)34-28(16-22-9-4-3-5-10-22)29(36)21-32-20-23-11-8-12-24(15-23)31(38)39/h3-5,8-12,15,17-19,28-29,32-33,36,40-41H,2,6-7,13-14,16,20-21H2,1H3,(H,34,37)(H,38,39)/t28-,29+/m0/s1.

What are the key properties of 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid?

3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid has a molecular weight of 596.75 g/mol, XLogP of 4.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).