hydroxymethyl 4-amino-2-methylbut-2-enoate

C6H11NO3 — CID 57272835

IUPAChydroxymethyl 4-amino-2-methylbut-2-enoate
SMILESCC(=CCN)C(=O)OCO
InChIInChI=1S/C6H11NO3/c1-5(2-3-7)6(9)10-4-8/h2,8H,3-4,7H2,1H3
InChIKeyIFCRWKRCDYIKCZ-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.62
Rot. Bonds3

About hydroxymethyl 4-amino-2-methylbut-2-enoate

hydroxymethyl 4-amino-2-methylbut-2-enoate (PubChem CID 57272835) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is hydroxymethyl 4-amino-2-methylbut-2-enoate.

Molecular Properties

Compound Namehydroxymethyl 4-amino-2-methylbut-2-enoate
PubChem CID57272835
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namehydroxymethyl 4-amino-2-methylbut-2-enoate
SMILESCC(=CCN)C(=O)OCO
InChIInChI=1S/C6H11NO3/c1-5(2-3-7)6(9)10-4-8/h2,8H,3-4,7H2,1H3
InChIKeyIFCRWKRCDYIKCZ-UHFFFAOYSA-N
XLogP-0.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
ethyl (E)-2-methylpent-2-enoate
CID 6436311
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
chloromethyl 2-methylpent-2-enoate
CID 174869785
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
3-aminopropyl 5-amino-2-methylpent-2-enoate
CID 91562844
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 4-amino-2-methylbut-2-enoate?
The IUPAC name of hydroxymethyl 4-amino-2-methylbut-2-enoate (CID 57272835) is hydroxymethyl 4-amino-2-methylbut-2-enoate.
What is the SMILES notation for hydroxymethyl 4-amino-2-methylbut-2-enoate?
The canonical SMILES for hydroxymethyl 4-amino-2-methylbut-2-enoate is CC(=CCN)C(=O)OCO.
What is the InChIKey of hydroxymethyl 4-amino-2-methylbut-2-enoate?
The InChIKey is IFCRWKRCDYIKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(2-3-7)6(9)10-4-8/h2,8H,3-4,7H2,1H3.
What are the key properties of hydroxymethyl 4-amino-2-methylbut-2-enoate?
hydroxymethyl 4-amino-2-methylbut-2-enoate has a molecular weight of 145.16 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 4-amino-2-methylbut-2-enoate is sourced from PubChem (CID 57272835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).