[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid

C31H36F2N2O5 — CID 68536301

About [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid

[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid (PubChem CID 68536301) has the molecular formula C31H36F2N2O5 and a molecular weight of 554.63 g/mol. Its IUPAC name is [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid.

Molecular Properties

• Compound Name: [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
• PubChem CID: 68536301
• Molecular Formula: C31H36F2N2O5
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.26
• IUPAC Name: [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
• SMILES: CC(C)Oc1ccc2c(c1)C(NC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)N(C(=O)O)c1ccccc1)COC2(C)C
• InChI: InChI=1S/C31H36F2N2O5/c1-19(2)40-24-10-11-26-25(16-24)27(18-39-31(26,3)4)34-17-29(36)28(14-20-12-21(32)15-22(33)13-20)35(30(37)38)23-8-6-5-7-9-23/h5-13,15-16,19,27-29,34,36H,14,17-18H2,1-4H3,(H,37,38)/t27?,28-,29+/m1/s1
• InChIKey: FMIGILHAIUBEPS-WUFLDLQOSA-N
• XLogP: 5.80
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The IUPAC name of [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid (CID 68536301) is [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid.

What is the SMILES notation for [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The canonical SMILES for [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid is CC(C)Oc1ccc2c(c1)C(NC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)N(C(=O)O)c1ccccc1)COC2(C)C.

What is the InChIKey of [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

The InChIKey is FMIGILHAIUBEPS-WUFLDLQOSA-N. The full InChI is InChI=1S/C31H36F2N2O5/c1-19(2)40-24-10-11-26-25(16-24)27(18-39-31(26,3)4)34-17-29(36)28(14-20-12-21(32)15-22(33)13-20)35(30(37)38)23-8-6-5-7-9-23/h5-13,15-16,19,27-29,34,36H,14,17-18H2,1-4H3,(H,37,38)/t27?,28-,29+/m1/s1.

What are the key properties of [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid?

[(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid has a molecular weight of 554.63 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 68536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).