1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate

C18H27NO4 — CID 71052788

IUPAC1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
SMILESCC(C)(C)OC(=O)CCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-16(20)12-8-7-11-15(19)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3
InChIKeyFZSJVDIAZGYPIV-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.96
Rot. Bonds8

About 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate

1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate (PubChem CID 71052788) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate.

Molecular Properties

Compound Name1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
PubChem CID71052788
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
SMILESCC(C)(C)OC(=O)CCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-16(20)12-8-7-11-15(19)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3
InChIKeyFZSJVDIAZGYPIV-UHFFFAOYSA-N
XLogP2.96
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate?
The IUPAC name of 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate (CID 71052788) is 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate.
What is the SMILES notation for 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate?
The canonical SMILES for 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate is CC(C)(C)OC(=O)CCCCC(N)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate?
The InChIKey is FZSJVDIAZGYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-16(20)12-8-7-11-15(19)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3.
What are the key properties of 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate?
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate has a molecular weight of 321.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate is sourced from PubChem (CID 71052788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).