methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate

C16H28N2O4 — CID 144821760

IUPACmethyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(=O)OC
InChIInChI=1S/C16H28N2O4/c1-9-11(19)17-16(6,7)12(20)18-15(4,5)10-14(2,3)13(21)22-8/h9H,1,10H2,2-8H3,(H,17,19)(H,18,20)
InChIKeyKVDQWWRKELDFMO-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.55
Rot. Bonds7

About methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate

methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate (PubChem CID 144821760) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
PubChem CID144821760
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(=O)OC
InChIInChI=1S/C16H28N2O4/c1-9-11(19)17-16(6,7)12(20)18-15(4,5)10-14(2,3)13(21)22-8/h9H,1,10H2,2-8H3,(H,17,19)(H,18,20)
InChIKeyKVDQWWRKELDFMO-UHFFFAOYSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.55
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

2,2,4-Trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 118000198
Methyl 4-methyl-4-(prop-2-enoylamino)pentanoate
CID 139695074
Ethane;methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
CID 144821759

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The IUPAC name of methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate (CID 144821760) is methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The canonical SMILES for methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate is C=CC(=O)NC(C)(C)C(=O)NC(C)(C)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
The InChIKey is KVDQWWRKELDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-9-11(19)17-16(6,7)12(20)18-15(4,5)10-14(2,3)13(21)22-8/h9H,1,10H2,2-8H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate?
methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate has a molecular weight of 312.41 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 144821760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).