butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate

C13H23NO4 — CID 54507441

IUPACbutyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-18-13(17)12(9(2)3)14-11(16)8-10(4)15/h9,12H,5-8H2,1-4H3,(H,14,16)/t12-/m0/s1
InChIKeyYGSDZVHQSOZZAQ-LBPRGKRZSA-N
MW257.33 g/mol
LogP1.45
Rot. Bonds8

About butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate

butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate (PubChem CID 54507441) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
PubChem CID54507441
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namebutyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-18-13(17)12(9(2)3)14-11(16)8-10(4)15/h9,12H,5-8H2,1-4H3,(H,14,16)/t12-/m0/s1
InChIKeyYGSDZVHQSOZZAQ-LBPRGKRZSA-N
XLogP1.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
CID 91696236
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate
CID 71526155
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate?
The IUPAC name of butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate (CID 54507441) is butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate is CCCCOC(=O)[C@@H](NC(=O)CC(C)=O)C(C)C.
What is the InChIKey of butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate?
The InChIKey is YGSDZVHQSOZZAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-7-18-13(17)12(9(2)3)14-11(16)8-10(4)15/h9,12H,5-8H2,1-4H3,(H,14,16)/t12-/m0/s1.
What are the key properties of butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate?
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate has a molecular weight of 257.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate is sourced from PubChem (CID 54507441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).