methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate

C11H18N2O4 — CID 134339741

IUPACmethyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-5-8(14)13-11(2,3)10(16)12-7-6-9(15)17-4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,13,14)
InChIKeyVPCFITXABQWTGQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.25
Rot. Bonds6

About methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate

methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate (PubChem CID 134339741) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
PubChem CID134339741
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-5-8(14)13-11(2,3)10(16)12-7-6-9(15)17-4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,13,14)
InChIKeyVPCFITXABQWTGQ-UHFFFAOYSA-N
XLogP-0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate with MolForge

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Related Compounds

2-methyl-N-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]-2-(prop-2-enoylamino)propanamide
CID 20080696
N-(N',N'-dimethyl-beta-aminoethyl)-2-methyl-2-acrylamidopropanoic acid amide
CID 54443355
3-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
CID 87122204
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] 2-methylpropanoate
CID 88854709
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
CID 88855034
Trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium
CID 118000061
2-[[2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 118000199
2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetic acid
CID 118000415
Methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
CID 123509499
Tert-butyl 3-[2-(prop-2-enoylamino)ethylamino]propanoate
CID 124175257
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate (CID 134339741) is methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate is C=CC(=O)NC(C)(C)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate?
The InChIKey is VPCFITXABQWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-8(14)13-11(2,3)10(16)12-7-6-9(15)17-4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,13,14).
What are the key properties of methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate?
methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate has a molecular weight of 242.27 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 134339741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).