(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid

C10H17NO4 — CID 106167908

IUPAC(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)(CCO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-10(2,6-7-12)11-8(13)4-5-9(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,11,13)(H,14,15)/b5-4+
InChIKeyFNDTXAMRKPHAAC-SNAWJCMRSA-N
MW215.25 g/mol
LogP0.29
Rot. Bonds6

About (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 106167908) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID106167908
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)(CCO)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-10(2,6-7-12)11-8(13)4-5-9(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,11,13)(H,14,15)/b5-4+
InChIKeyFNDTXAMRKPHAAC-SNAWJCMRSA-N
XLogP0.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.29
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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Related Compounds

(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid
CID 106178153
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 103946136
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
1-(1-hydroxy-3-methylpentan-3-yl)-3-methylurea
CID 103819942
N-(1-hydroxy-3-methylpentan-3-yl)-2,2-dimethylbutanamide
CID 106166843
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 104920642
(Z)-4-(2-hydroxypropan-2-ylamino)-4-oxobut-2-enoic acid
CID 59916282
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 103945930

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid (CID 106167908) is (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid is CCC(C)(CCO)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FNDTXAMRKPHAAC-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-10(2,6-7-12)11-8(13)4-5-9(14)15/h4-5,12H,3,6-7H2,1-2H3,(H,11,13)(H,14,15)/b5-4+.
What are the key properties of (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106167908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).