benzyl 2-methyl-3-(prop-2-ynylamino)propanoate

C14H17NO2 — CID 106483863

IUPACbenzyl 2-methyl-3-(prop-2-ynylamino)propanoate
SMILESC#CCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-9-15-10-12(2)14(16)17-11-13-7-5-4-6-8-13/h1,4-8,12,15H,9-11H2,2H3
InChIKeyWUFFREZORYYRLL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.59
Rot. Bonds6

About benzyl 2-methyl-3-(prop-2-ynylamino)propanoate

benzyl 2-methyl-3-(prop-2-ynylamino)propanoate (PubChem CID 106483863) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is benzyl 2-methyl-3-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(prop-2-ynylamino)propanoate
PubChem CID106483863
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namebenzyl 2-methyl-3-(prop-2-ynylamino)propanoate
SMILESC#CCNCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-9-15-10-12(2)14(16)17-11-13-7-5-4-6-8-13/h1,4-8,12,15H,9-11H2,2H3
InChIKeyWUFFREZORYYRLL-UHFFFAOYSA-N
XLogP1.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-methyl-3-(prop-2-ynylamino)propanoate 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

benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl 3-(2-iodoanilino)-2-methylpropanoate
CID 106483912

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(prop-2-ynylamino)propanoate?
The IUPAC name of benzyl 2-methyl-3-(prop-2-ynylamino)propanoate (CID 106483863) is benzyl 2-methyl-3-(prop-2-ynylamino)propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(prop-2-ynylamino)propanoate?
The canonical SMILES for benzyl 2-methyl-3-(prop-2-ynylamino)propanoate is C#CCNCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-(prop-2-ynylamino)propanoate?
The InChIKey is WUFFREZORYYRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-9-15-10-12(2)14(16)17-11-13-7-5-4-6-8-13/h1,4-8,12,15H,9-11H2,2H3.
What are the key properties of benzyl 2-methyl-3-(prop-2-ynylamino)propanoate?
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate has a molecular weight of 231.30 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 106483863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).