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

C10H17NO5 — CID 76574877

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C=C(C)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-10(5-12,6-13)11-8(14)4-7(2)9(15)16/h4,12-13H,3,5-6H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyVTQFOBUKGZQTTP-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.73
Rot. Bonds6

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

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 76574877) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID76574877
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCCC(CO)(CO)NC(=O)C=C(C)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-10(5-12,6-13)11-8(14)4-7(2)9(15)16/h4,12-13H,3,5-6H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyVTQFOBUKGZQTTP-UHFFFAOYSA-N
XLogP-0.73
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.73
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-methyl-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
(Z)-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 57646078
4-[[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76574874
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-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 76574878
(Z)-3-methyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663115
(E)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]but-2-enedioic acid
CID 175155336
(E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 60940516

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid (CID 76574877) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid is CCC(CO)(CO)NC(=O)C=C(C)C(=O)O.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is VTQFOBUKGZQTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-10(5-12,6-13)11-8(14)4-7(2)9(15)16/h4,12-13H,3,5-6H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.73, 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-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76574877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).