2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C18H27NO4 — CID 170438591

IUPAC2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC(C)(C)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO4/c1-16(2,3)23-14(20)12-17(4,5)18(19,15(21)22)11-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,21,22)
InChIKeyLLQKAWDQQGJTDK-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.77
Rot. Bonds6

About 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 170438591) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID170438591
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC(C)(C)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO4/c1-16(2,3)23-14(20)12-17(4,5)18(19,15(21)22)11-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,21,22)
InChIKeyLLQKAWDQQGJTDK-UHFFFAOYSA-N
XLogP2.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
2-amino-2,3-dibenzyl-3-hydroxypentanoic acid
CID 174549992
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 170438591) is 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC(C)(C)C(N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is LLQKAWDQQGJTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-16(2,3)23-14(20)12-17(4,5)18(19,15(21)22)11-13-9-7-6-8-10-13/h6-10H,11-12,19H2,1-5H3,(H,21,22).
What are the key properties of 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 170438591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).