dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate

C28H33N5O8 — CID 71476310

About dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate

dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate (PubChem CID 71476310) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate
• PubChem CID: 71476310
• Molecular Formula: C28H33N5O8
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCOn2nnc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C1CC1)C1CC1
• InChI: InChI=1S/C28H33N5O8/c1-28(2,3)41-27(35)29-23(26(34)40-25(18-6-7-18)19-8-9-19)14-17-4-11-21(12-5-17)38-16-39-32-24-15-20(33(36)37)10-13-22(24)30-31-32/h4-5,10-13,15,18-19,23,25H,6-9,14,16H2,1-3H3,(H,29,35)/t23-/m0/s1
• InChIKey: SAOVMCFTSKYABE-QHCPKHFHSA-N
• XLogP: 3.97
• TPSA: 156.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate?

The IUPAC name of dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate (CID 71476310) is dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate.

What is the SMILES notation for dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate?

The canonical SMILES for dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCOn2nnc3ccc([N+](=O)[O-])cc32)cc1)C(=O)OC(C1CC1)C1CC1.

What is the InChIKey of dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate?

The InChIKey is SAOVMCFTSKYABE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N5O8/c1-28(2,3)41-27(35)29-23(26(34)40-25(18-6-7-18)19-8-9-19)14-17-4-11-21(12-5-17)38-16-39-32-24-15-20(33(36)37)10-13-22(24)30-31-32/h4-5,10-13,15,18-19,23,25H,6-9,14,16H2,1-3H3,(H,29,35)/t23-/m0/s1.

What are the key properties of dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate?

dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate has a molecular weight of 567.60 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate is sourced from PubChem (CID 71476310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).