tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate

C14H26N2O3 — CID 172553702

IUPACtert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C14H26N2O3/c1-11(13(18)19-14(2,3)4)16(7)12(17)9-8-10-15(5)6/h8-9,11H,10H2,1-7H3/t11-/m0/s1
InChIKeyIJPZXVKJWUUYKG-NSHDSACASA-N
MW270.37 g/mol
LogP1.29
Rot. Bonds5

About tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate

tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate (PubChem CID 172553702) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
PubChem CID172553702
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C14H26N2O3/c1-11(13(18)19-14(2,3)4)16(7)12(17)9-8-10-15(5)6/h8-9,11H,10H2,1-7H3/t11-/m0/s1
InChIKeyIJPZXVKJWUUYKG-NSHDSACASA-N
XLogP1.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951
4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
tert-butyl 2-[ethyl(propan-2-yl)amino]propanoate
CID 64689549
tert-butyl 2-[bis(2-amino-2-oxoethyl)amino]propanoate
CID 66338147
(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
CID 146076991
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
CID 66338517
(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-(iodomethyl)but-2-enamide
CID 129132435
(Z)-4-(dimethylamino)-N-(1-iodoethyl)-N-(2-methylpropyl)but-2-enamide
CID 130272016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate (CID 172553702) is tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C=CCN(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate?
The InChIKey is IJPZXVKJWUUYKG-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(13(18)19-14(2,3)4)16(7)12(17)9-8-10-15(5)6/h8-9,11H,10H2,1-7H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate?
tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate has a molecular weight of 270.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 172553702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).