1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate

C22H31NO7 — CID 11339191

IUPAC1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2,3)29-18(25)13-16(24)12-17(23-20(27)30-22(4,5)6)19(26)28-14-15-10-8-7-9-11-15/h7-11,17H,12-14H2,1-6H3,(H,23,27)/t17-/m0/s1
InChIKeyDRFMQXSFKPASDN-KRWDZBQOSA-N
MW421.49 g/mol
LogP3.31
Rot. Bonds8

About 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate

1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate (PubChem CID 11339191) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
PubChem CID11339191
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2,3)29-18(25)13-16(24)12-17(23-20(27)30-22(4,5)6)19(26)28-14-15-10-8-7-9-11-15/h7-11,17H,12-14H2,1-6H3,(H,23,27)/t17-/m0/s1
InChIKeyDRFMQXSFKPASDN-KRWDZBQOSA-N
XLogP3.31
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The IUPAC name of 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate (CID 11339191) is 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate is CC(C)(C)OC(=O)CC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The InChIKey is DRFMQXSFKPASDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31NO7/c1-21(2,3)29-18(25)13-16(24)12-17(23-20(27)30-22(4,5)6)19(26)28-14-15-10-8-7-9-11-15/h7-11,17H,12-14H2,1-6H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate has a molecular weight of 421.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate is sourced from PubChem (CID 11339191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).