butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate

C13H26N2O3 — CID 118899192

IUPACbutyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
SMILESCCCCOC(=O)C[C@H](N)CC(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-6-7-18-12(17)9-10(14)8-11(16)15-13(2,3)4/h10H,5-9,14H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyHLUBPJMSRMWHTI-SNVBAGLBSA-N
MW258.36 g/mol
LogP1.35
Rot. Bonds7

About butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate

butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate (PubChem CID 118899192) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebutyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
PubChem CID118899192
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namebutyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
SMILESCCCCOC(=O)C[C@H](N)CC(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-6-7-18-12(17)9-10(14)8-11(16)15-13(2,3)4/h10H,5-9,14H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyHLUBPJMSRMWHTI-SNVBAGLBSA-N
XLogP1.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 170683257
butyl 3-amino-4-hydroxybutanoate
CID 87601141
butyl 3-aminooctanoate
CID 87883876
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
CID 113406977
butyl 3-dodecylheptadecanoate
CID 23148765
N-tert-butyl-2-(undecan-6-ylamino)acetamide
CID 115355945
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-amino-4-phenylbutanoate
CID 147090513
butyl 3-amino-2,2-dimethylheptadecanoate
CID 88632153
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate?
The IUPAC name of butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate (CID 118899192) is butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate.
What is the SMILES notation for butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate?
The canonical SMILES for butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate is CCCCOC(=O)C[C@H](N)CC(=O)NC(C)(C)C.
What is the InChIKey of butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate?
The InChIKey is HLUBPJMSRMWHTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-6-7-18-12(17)9-10(14)8-11(16)15-13(2,3)4/h10H,5-9,14H2,1-4H3,(H,15,16)/t10-/m1/s1.
What are the key properties of butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate?
butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate has a molecular weight of 258.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate is sourced from PubChem (CID 118899192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).