methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate

C17H24N2O3 — CID 10662296

IUPACmethyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N/C(C)=C\C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O3/c1-12(2)16(17(21)22-4)19-13(3)10-15(20)18-11-14-8-6-5-7-9-14/h5-10,12,16,19H,11H2,1-4H3,(H,18,20)/b13-10-/t16-/m0/s1
InChIKeyURNUXVISBYXNKK-DDKJEQMHSA-N
MW304.39 g/mol
LogP1.99
Rot. Bonds7

About methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate (PubChem CID 10662296) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate
PubChem CID10662296
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N/C(C)=C\C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O3/c1-12(2)16(17(21)22-4)19-13(3)10-15(20)18-11-14-8-6-5-7-9-14/h5-10,12,16,19H,11H2,1-4H3,(H,18,20)/b13-10-/t16-/m0/s1
InChIKeyURNUXVISBYXNKK-DDKJEQMHSA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate
CID 164674593
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate (CID 10662296) is methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](N/C(C)=C\C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate?
The InChIKey is URNUXVISBYXNKK-DDKJEQMHSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)16(17(21)22-4)19-13(3)10-15(20)18-11-14-8-6-5-7-9-14/h5-10,12,16,19H,11H2,1-4H3,(H,18,20)/b13-10-/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate has a molecular weight of 304.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 10662296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).