2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

C13H25NO4 — CID 151039788

IUPAC2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)(C)CCC(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-11(2,3)7-8-13(14,9(15)16)10(17)18-12(4,5)6/h7-8,14H2,1-6H3,(H,15,16)
InChIKeyMBVLQMNRPRVSIR-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.94
Rot. Bonds4

About 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (PubChem CID 151039788) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
PubChem CID151039788
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)(C)CCC(N)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-11(2,3)7-8-13(14,9(15)16)10(17)18-12(4,5)6/h7-8,14H2,1-6H3,(H,15,16)
InChIKeyMBVLQMNRPRVSIR-UHFFFAOYSA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 142774967
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The IUPAC name of 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (CID 151039788) is 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.
What is the SMILES notation for 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The canonical SMILES for 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is CC(C)(C)CCC(N)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The InChIKey is MBVLQMNRPRVSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-11(2,3)7-8-13(14,9(15)16)10(17)18-12(4,5)6/h7-8,14H2,1-6H3,(H,15,16).
What are the key properties of 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 151039788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).