[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid

C28H32F2N2O5S — CID 69296444

About [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid

[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid (PubChem CID 69296444) has the molecular formula C28H32F2N2O5S and a molecular weight of 546.64 g/mol. Its IUPAC name is [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
• PubChem CID: 69296444
• Molecular Formula: C28H32F2N2O5S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.20
• IUPAC Name: [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)N(C(=O)O)c1ccccc1)CS(O)(O)C2
• InChI: InChI=1S/C28H32F2N2O5S/c1-2-18-8-9-20-16-38(36,37)17-25(24(20)12-18)31-15-27(33)26(13-19-10-21(29)14-22(30)11-19)32(28(34)35)23-6-4-3-5-7-23/h3-12,14,25-27,31,33,36-37H,2,13,15-17H2,1H3,(H,34,35)/t25-,26-,27+/m0/s1
• InChIKey: CIGKHSQHIODLJB-GMQQYTKMSA-N
• XLogP: 5.58
• TPSA: 113.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The IUPAC name of [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid (CID 69296444) is [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid.

What is the SMILES notation for [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The canonical SMILES for [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)N(C(=O)O)c1ccccc1)CS(O)(O)C2.

What is the InChIKey of [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The InChIKey is CIGKHSQHIODLJB-GMQQYTKMSA-N. The full InChI is InChI=1S/C28H32F2N2O5S/c1-2-18-8-9-20-16-38(36,37)17-25(24(20)12-18)31-15-27(33)26(13-19-10-21(29)14-22(30)11-19)32(28(34)35)23-6-4-3-5-7-23/h3-12,14,25-27,31,33,36-37H,2,13,15-17H2,1H3,(H,34,35)/t25-,26-,27+/m0/s1.

What are the key properties of [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid has a molecular weight of 546.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 69296444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).