(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C10H19N3O2 — CID 90052644

IUPAC(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC[C@@H](C(N)=O)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C10H19N3O2/c1-8(10(11)15)13(4)9(14)6-5-7-12(2)3/h5-6,8H,7H2,1-4H3,(H2,11,15)/b6-5+/t8-/m0/s1
InChIKeyLHMNGXITGBYVAK-GJIOHYHPSA-N
MW213.28 g/mol
LogP-0.56
Rot. Bonds5

About (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90052644) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID90052644
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC[C@@H](C(N)=O)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C10H19N3O2/c1-8(10(11)15)13(4)9(14)6-5-7-12(2)3/h5-6,8H,7H2,1-4H3,(H2,11,15)/b6-5+/t8-/m0/s1
InChIKeyLHMNGXITGBYVAK-GJIOHYHPSA-N
XLogP-0.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90052644) is (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C[C@@H](C(N)=O)N(C)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is LHMNGXITGBYVAK-GJIOHYHPSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-8(10(11)15)13(4)9(14)6-5-7-12(2)3/h5-6,8H,7H2,1-4H3,(H2,11,15)/b6-5+/t8-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 213.28 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90052644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).