[4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

C25H32N3O8- — CID 163137469

About [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

[4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 163137469) has the molecular formula C25H32N3O8- and a molecular weight of 502.54 g/mol. Its IUPAC name is [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 163137469
• Molecular Formula: C25H32N3O8-
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.22
• IUPAC Name: [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Oc1ccc(N([O-])O)cc1
• InChI: InChI=1S/C25H32N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21,32H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/q-1/t21-/m0/s1
• InChIKey: SKAQPDXHZQXTNR-NRFANRHFSA-N
• XLogP: 4.28
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 163137469) is [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Oc1ccc(N([O-])O)cc1.

What is the InChIKey of [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is SKAQPDXHZQXTNR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21,32H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/q-1/t21-/m0/s1.

What are the key properties of [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?

[4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 502.54 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 163137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).