4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H19NO5 — CID 76574874

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(16)17/h13-14H,4-6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyIROATCRIKKSURR-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.34
Rot. Bonds6

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76574874) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76574874
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(16)17/h13-14H,4-6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyIROATCRIKKSURR-UHFFFAOYSA-N
XLogP-0.34
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 57646049
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 57646058
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646060
(Z)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 57646074
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76574875
4-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574876
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 76574877
(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167347
4-[(1-Methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210589
4-[3-(Hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid
CID 76946010
2,3-Dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
4-[3-(Hydroxymethyl)pentan-3-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991927

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76574874) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(CO)(CO)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is IROATCRIKKSURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(16)17/h13-14H,4-6H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 245.27 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76574874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).