[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate

C14H24N2O4 — CID 88855034

IUPAC[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C14H24N2O4/c1-7-11(18)16-14(5,6)12(19)15-8-13(3,4)9-20-10(2)17/h7H,1,8-9H2,2-6H3,(H,15,19)(H,16,18)
InChIKeyNQCOTAOXGYQWHV-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.77
Rot. Bonds7

About [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate

[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate (PubChem CID 88855034) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
PubChem CID88855034
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C14H24N2O4/c1-7-11(18)16-14(5,6)12(19)15-8-13(3,4)9-20-10(2)17/h7H,1,8-9H2,2-6H3,(H,15,19)(H,16,18)
InChIKeyNQCOTAOXGYQWHV-UHFFFAOYSA-N
XLogP0.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.77
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

[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] 2-methylpropanoate
CID 88854709
[2,2-Dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate
CID 88854711
[2,2-Dimethyl-3-(prop-2-enoylamino)propyl] acetate
CID 88855035
[2,2-Dimethyl-3-(prop-2-enoylamino)propyl] 2,2-dimethyl-3-(prop-2-enoylamino)propanoate
CID 89189781
Butyl 2-amino-3-(prop-2-enoylamino)propanoate
CID 118368064
[3-[[2-(Buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate
CID 118517825
Methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
CID 123509499
4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492438
Methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
CID 129120073
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] formate
CID 134254854
3-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 134329095
Methyl 4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 134339664

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate?
The IUPAC name of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate (CID 88855034) is [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate.
What is the SMILES notation for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate?
The canonical SMILES for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate is C=CC(=O)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O.
What is the InChIKey of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate?
The InChIKey is NQCOTAOXGYQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-7-11(18)16-14(5,6)12(19)15-8-13(3,4)9-20-10(2)17/h7H,1,8-9H2,2-6H3,(H,15,19)(H,16,18).
What are the key properties of [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate?
[2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate has a molecular weight of 284.36 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate is sourced from PubChem (CID 88855034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).