methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate

C9H17NO3 — CID 106330975

IUPACmethyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate
SMILESCCC(C)(CC)NC(=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-5-9(3,6-2)10-7(11)8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyVHMTXPDHEKMPMK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate

methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate (PubChem CID 106330975) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate
PubChem CID106330975
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate
SMILESCCC(C)(CC)NC(=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-5-9(3,6-2)10-7(11)8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyVHMTXPDHEKMPMK-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide
CID 134386849
methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
CID 112617293
1,1-dimethyl-3-(3-methylpentan-3-yl)urea
CID 103661863
2-amino-3-methoxy-N-(3-methylpentan-3-yl)propanamide
CID 106328510
3-amino-2-methyl-N-(3-methylpentan-3-yl)propanamide
CID 106328381
(2S)-2-amino-N-(3-methylpentan-3-yl)pentanamide
CID 106328652
ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
CID 106328522
propan-2-yl N-(1-hydroxy-2-methylbutan-2-yl)carbamate
CID 64557205
2-amino-N-(3-methylpentan-3-yl)pentanamide;hydrochloride
CID 119324973
2-bromo-N-(3-methylpentan-3-yl)butanamide
CID 106328360
2-amino-N-(3-methylpentan-3-yl)butanamide
CID 103796916
N-(3-methylpentan-3-yl)hexanamide
CID 90883485

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate (CID 106330975) is methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate is CCC(C)(CC)NC(=O)C(=O)OC.
What is the InChIKey of methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate?
The InChIKey is VHMTXPDHEKMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-9(3,6-2)10-7(11)8(12)13-4/h5-6H2,1-4H3,(H,10,11).
What are the key properties of methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate?
methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate is sourced from PubChem (CID 106330975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).