methyl (2R)-2-(benzylamino)hexa-4,5-dienoate

C14H17NO2 — CID 10988102

IUPACmethyl (2R)-2-(benzylamino)hexa-4,5-dienoate
SMILESC=C=CC[C@@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2/c1-3-4-10-13(14(16)17-2)15-11-12-8-6-5-7-9-12/h4-9,13,15H,1,10-11H2,2H3/t13-/m1/s1
InChIKeyXEUOUTIBLAGDKK-CYBMUJFWSA-N
MW231.30 g/mol
LogP2.05
Rot. Bonds6

About methyl (2R)-2-(benzylamino)hexa-4,5-dienoate

methyl (2R)-2-(benzylamino)hexa-4,5-dienoate (PubChem CID 10988102) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)hexa-4,5-dienoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)hexa-4,5-dienoate
PubChem CID10988102
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl (2R)-2-(benzylamino)hexa-4,5-dienoate
SMILESC=C=CC[C@@H](NCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2/c1-3-4-10-13(14(16)17-2)15-11-12-8-6-5-7-9-12/h4-9,13,15H,1,10-11H2,2H3/t13-/m1/s1
InChIKeyXEUOUTIBLAGDKK-CYBMUJFWSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-(benzylamino)hexa-4,5-dienoate 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 (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
dimethyl 2-(benzylamino)propanedioate
CID 562185
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
deuteriomethyl 2-(benzylamino)butanoate
CID 170776143
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
(2S)-2-(benzylamino)butanamide
CID 131998527

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)hexa-4,5-dienoate?
The IUPAC name of methyl (2R)-2-(benzylamino)hexa-4,5-dienoate (CID 10988102) is methyl (2R)-2-(benzylamino)hexa-4,5-dienoate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)hexa-4,5-dienoate?
The canonical SMILES for methyl (2R)-2-(benzylamino)hexa-4,5-dienoate is C=C=CC[C@@H](NCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(benzylamino)hexa-4,5-dienoate?
The InChIKey is XEUOUTIBLAGDKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-10-13(14(16)17-2)15-11-12-8-6-5-7-9-12/h4-9,13,15H,1,10-11H2,2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(benzylamino)hexa-4,5-dienoate?
methyl (2R)-2-(benzylamino)hexa-4,5-dienoate has a molecular weight of 231.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)hexa-4,5-dienoate is sourced from PubChem (CID 10988102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).