methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate

C26H31N3O8 — CID 11799949

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate
SMILESCOC(=O)[C@H](Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O8/c1-25(2,3)36-23(31)28(24(32)37-26(4,5)6)21(22(30)35-7)15-27-19-11-9-8-10-17(19)18-14-16(29(33)34)12-13-20(18)27/h8-14,21H,15H2,1-7H3/t21-/m0/s1
InChIKeyQJDWXPXGUBPZKO-NRFANRHFSA-N
MW513.55 g/mol
LogP5.42
Rot. Bonds5

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate (PubChem CID 11799949) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate
PubChem CID11799949
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate
SMILESCOC(=O)[C@H](Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O8/c1-25(2,3)36-23(31)28(24(32)37-26(4,5)6)21(22(30)35-7)15-27-19-11-9-8-10-17(19)18-14-16(29(33)34)12-13-20(18)27/h8-14,21H,15H2,1-7H3/t21-/m0/s1
InChIKeyQJDWXPXGUBPZKO-NRFANRHFSA-N
XLogP5.42
TPSA130.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate (CID 11799949) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate is COC(=O)[C@H](Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate?
The InChIKey is QJDWXPXGUBPZKO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-25(2,3)36-23(31)28(24(32)37-26(4,5)6)21(22(30)35-7)15-27-19-11-9-8-10-17(19)18-14-16(29(33)34)12-13-20(18)27/h8-14,21H,15H2,1-7H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate has a molecular weight of 513.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrocarbazol-9-yl)propanoate is sourced from PubChem (CID 11799949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).