methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate

C15H17NO3 — CID 43623176

IUPACmethyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
SMILESCOC(=O)C(NC(=O)C#Cc1ccccc1)C(C)C
InChIInChI=1S/C15H17NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,1-3H3,(H,16,17)
InChIKeyRWXKKTLBCDMTKV-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.35
Rot. Bonds3

About methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate

methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate (PubChem CID 43623176) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
PubChem CID43623176
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
SMILESCOC(=O)C(NC(=O)C#Cc1ccccc1)C(C)C
InChIInChI=1S/C15H17NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,1-3H3,(H,16,17)
InChIKeyRWXKKTLBCDMTKV-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
CID 122232184
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate (CID 43623176) is methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate is COC(=O)C(NC(=O)C#Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate?
The InChIKey is RWXKKTLBCDMTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,1-3H3,(H,16,17).
What are the key properties of methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate?
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate has a molecular weight of 259.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate is sourced from PubChem (CID 43623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).