methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate

C10H18N2O3 — CID 118686898

IUPACmethyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate
SMILESCOC(=O)CC(C)N(N)C(=O)C=C(C)C
InChIInChI=1S/C10H18N2O3/c1-7(2)5-9(13)12(11)8(3)6-10(14)15-4/h5,8H,6,11H2,1-4H3
InChIKeyOWEVTDPNUKMCCL-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.61
Rot. Bonds4

About methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate

methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate (PubChem CID 118686898) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate
PubChem CID118686898
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate
SMILESCOC(=O)CC(C)N(N)C(=O)C=C(C)C
InChIInChI=1S/C10H18N2O3/c1-7(2)5-9(13)12(11)8(3)6-10(14)15-4/h5,8H,6,11H2,1-4H3
InChIKeyOWEVTDPNUKMCCL-UHFFFAOYSA-N
XLogP0.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[amino(3-methylbut-2-enoyl)amino]acetate
CID 118687110
methyl 3,4-dimethylpentanoate
CID 554058
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(hydroxyamino)butanoate
CID 103282672
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
ethyl 3-(dimethylamino)butanoate
CID 3020377
methyl 3-[ethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 62026047

Frequently Asked Questions

What is the IUPAC name of methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate?
The IUPAC name of methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate (CID 118686898) is methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate.
What is the SMILES notation for methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate?
The canonical SMILES for methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate is COC(=O)CC(C)N(N)C(=O)C=C(C)C.
What is the InChIKey of methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate?
The InChIKey is OWEVTDPNUKMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(2)5-9(13)12(11)8(3)6-10(14)15-4/h5,8H,6,11H2,1-4H3.
What are the key properties of methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate?
methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate has a molecular weight of 214.26 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[amino(3-methylbut-2-enoyl)amino]butanoate is sourced from PubChem (CID 118686898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).