methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate

C13H22N2O5 — CID 102351841

IUPACmethyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-8(2)12(15-9(3)16)13(19)14-6-5-10(17)7-11(18)20-4/h8,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)/t12-/m0/s1
InChIKeyQYQWMFXMDZZGLL-LBPRGKRZSA-N
MW286.33 g/mol
LogP-0.21
Rot. Bonds8

About methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate

methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate (PubChem CID 102351841) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate
PubChem CID102351841
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-8(2)12(15-9(3)16)13(19)14-6-5-10(17)7-11(18)20-4/h8,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)/t12-/m0/s1
InChIKeyQYQWMFXMDZZGLL-LBPRGKRZSA-N
XLogP-0.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-methyl-N-(3-methylbutyl)butanamide
CID 78784334
methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate
CID 102351837
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
2-acetamido-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 115362386
2-acetamido-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
CID 47168553
methyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]acetate
CID 130396779
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
2-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 79252016

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate?
The IUPAC name of methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate (CID 102351841) is methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate?
The canonical SMILES for methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate is COC(=O)CC(=O)CCNC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate?
The InChIKey is QYQWMFXMDZZGLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8(2)12(15-9(3)16)13(19)14-6-5-10(17)7-11(18)20-4/h8,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)/t12-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate?
methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate has a molecular weight of 286.33 g/mol, XLogP of -0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate is sourced from PubChem (CID 102351841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).