methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate

C15H28N2O4 — CID 43422536

IUPACmethyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCCNC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C15H28N2O4/c1-10(2)12(13(19)21-6)17-11(18)8-7-9-16-14(20)15(3,4)5/h10,12H,7-9H2,1-6H3,(H,16,20)(H,17,18)
InChIKeyGBQPNDAXMFKLBI-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.24
Rot. Bonds7

About methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate

methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate (PubChem CID 43422536) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
PubChem CID43422536
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namemethyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CCCNC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C15H28N2O4/c1-10(2)12(13(19)21-6)17-11(18)8-7-9-16-14(20)15(3,4)5/h10,12H,7-9H2,1-6H3,(H,16,20)(H,17,18)
InChIKeyGBQPNDAXMFKLBI-UHFFFAOYSA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
CID 104964489
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 103750764
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
N-[4-(1-hydroxybutan-2-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 43417934
prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate
CID 78838677
N-[4-[(2-amino-1-cyclopropylethyl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 119615517
N-[4-[methoxy(methyl)amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55027776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate (CID 43422536) is methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)CCCNC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate?
The InChIKey is GBQPNDAXMFKLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(2)12(13(19)21-6)17-11(18)8-7-9-16-14(20)15(3,4)5/h10,12H,7-9H2,1-6H3,(H,16,20)(H,17,18).
What are the key properties of methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate?
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate has a molecular weight of 300.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate is sourced from PubChem (CID 43422536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).