4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide

C8H12N2O4 — CID 87214748

IUPAC4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)NC(O)(O)CC(=C)C(N)=O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)10-8(13,14)4-5(2)7(9)12/h3,13-14H,1-2,4H2,(H2,9,12)(H,10,11)
InChIKeyBIQQTFCFRXJZAK-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.64
Rot. Bonds5

About 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide

4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide (PubChem CID 87214748) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide.

Molecular Properties

Compound Name4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide
PubChem CID87214748
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)NC(O)(O)CC(=C)C(N)=O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)10-8(13,14)4-5(2)7(9)12/h3,13-14H,1-2,4H2,(H2,9,12)(H,10,11)
InChIKeyBIQQTFCFRXJZAK-UHFFFAOYSA-N
XLogP-1.64
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
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

2-[(prop-2-enoylamino)methyl]prop-2-enamide
CID 87325841
2,4-dimethylidenepentanediamide;N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 139534058
2-methylprop-2-enamide;2-methyl-2-(prop-2-enoylamino)propanoic acid
CID 175096839
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
CID 135376511
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid
CID 88935164
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
N-[3-(aminomethyl)pentan-3-yl]prop-2-enamide
CID 63887567
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide?
The IUPAC name of 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide (CID 87214748) is 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide.
What is the SMILES notation for 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide?
The canonical SMILES for 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide is C=CC(=O)NC(O)(O)CC(=C)C(N)=O.
What is the InChIKey of 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide?
The InChIKey is BIQQTFCFRXJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-6(11)10-8(13,14)4-5(2)7(9)12/h3,13-14H,1-2,4H2,(H2,9,12)(H,10,11).
What are the key properties of 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide?
4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide has a molecular weight of 200.19 g/mol, XLogP of -1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 87214748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).