4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid

C10H19NO4 — CID 103261490

IUPAC4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)(CO)CO)C(=O)O
InChIInChI=1S/C10H19NO4/c1-3-8(9(14)15)4-5-11-10(2,6-12)7-13/h4,11-13H,3,5-7H2,1-2H3,(H,14,15)
InChIKeyZRRWHXWLPMMATA-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.26
Rot. Bonds7

About 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid (PubChem CID 103261490) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
PubChem CID103261490
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)(CO)CO)C(=O)O
InChIInChI=1S/C10H19NO4/c1-3-8(9(14)15)4-5-11-10(2,6-12)7-13/h4,11-13H,3,5-7H2,1-2H3,(H,14,15)
InChIKeyZRRWHXWLPMMATA-UHFFFAOYSA-N
XLogP-0.26
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
CID 103873315
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362430
2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol
CID 103873314

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid (CID 103261490) is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid is CCC(=CCNC(C)(CO)CO)C(=O)O.
What is the InChIKey of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is ZRRWHXWLPMMATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-8(9(14)15)4-5-11-10(2,6-12)7-13/h4,11-13H,3,5-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid?
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 217.26 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103261490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).