(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid

C33H39N3O7 — CID 69016396

About (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid (PubChem CID 69016396) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid
• PubChem CID: 69016396
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)/C(=N/c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1)OC(C)(C)C
• InChI: InChI=1S/C33H39N3O7/c1-32(2,3)42-30(25(19-29(37)38)36-31(39)43-33(4,5)6)35-23-13-17-28(34-20-23)40-24-14-16-27-22(18-24)12-15-26(41-27)21-10-8-7-9-11-21/h7-11,13-14,16-18,20,25-26H,12,15,19H2,1-6H3,(H,36,39)(H,37,38)/b35-30-/t25-,26?/m0/s1
• InChIKey: RTTWRUASUKLLRJ-VMGUDRRKSA-N
• XLogP: 7.15
• TPSA: 128.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid?

The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid (CID 69016396) is (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid.

What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid?

The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)/C(=N/c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1)OC(C)(C)C.

What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid?

The InChIKey is RTTWRUASUKLLRJ-VMGUDRRKSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-32(2,3)42-30(25(19-29(37)38)36-31(39)43-33(4,5)6)35-23-13-17-28(34-20-23)40-24-14-16-27-22(18-24)12-15-26(41-27)21-10-8-7-9-11-21/h7-11,13-14,16-18,20,25-26H,12,15,19H2,1-6H3,(H,36,39)(H,37,38)/b35-30-/t25-,26?/m0/s1.

What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid?

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid has a molecular weight of 589.69 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]imino]butanoic acid is sourced from PubChem (CID 69016396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).