2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid

C18H28N2O4 — CID 141197192

IUPAC2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CCCC(N)C(=O)O)Cc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)18(20,11-7-10-14(19)15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12,19-20H2,1-3H3,(H,21,22)
InChIKeyCFLJPZURWQLSGG-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.85
Rot. Bonds8

About 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid

2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid (PubChem CID 141197192) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid.

Molecular Properties

Compound Name2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
PubChem CID141197192
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CCCC(N)C(=O)O)Cc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)18(20,11-7-10-14(19)15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12,19-20H2,1-3H3,(H,21,22)
InChIKeyCFLJPZURWQLSGG-UHFFFAOYSA-N
XLogP1.85
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
2-[2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentyl]-1,3-thiazole-4-carboxylic acid
CID 174661105
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate
CID 173341971
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid?
The IUPAC name of 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid (CID 141197192) is 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid.
What is the SMILES notation for 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid?
The canonical SMILES for 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid is CC(C)(C)OC(=O)C(N)(CCCC(N)C(=O)O)Cc1ccccc1.
What is the InChIKey of 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid?
The InChIKey is CFLJPZURWQLSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)18(20,11-7-10-14(19)15(21)22)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12,19-20H2,1-3H3,(H,21,22).
What are the key properties of 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid?
2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid has a molecular weight of 336.43 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid is sourced from PubChem (CID 141197192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).