4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H21NO4 — CID 76991927

IUPAC4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)(CO)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(16)17/h14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyDMCFSQQRZLFGRF-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.07
Rot. Bonds6

About 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991927) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991927
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)(CO)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(16)17/h14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyDMCFSQQRZLFGRF-UHFFFAOYSA-N
XLogP1.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991927) is 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(CC)(CO)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DMCFSQQRZLFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(16)17/h14H,5-7H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).