methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate

C10H19NO4 — CID 103237021

IUPACmethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNC(CO)CO)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-8(10(14)15-2)4-5-11-9(6-12)7-13/h4,9,11-13H,3,5-7H2,1-2H3
InChIKeyVFYDVBNPVATXFK-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.56
Rot. Bonds7

About methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate

methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate (PubChem CID 103237021) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
PubChem CID103237021
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNC(CO)CO)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-3-8(10(14)15-2)4-5-11-9(6-12)7-13/h4,9,11-13H,3,5-7H2,1-2H3
InChIKeyVFYDVBNPVATXFK-UHFFFAOYSA-N
XLogP-0.56
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate (CID 103237021) is methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate is CCC(=CCNC(CO)CO)C(=O)OC.
What is the InChIKey of methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate?
The InChIKey is VFYDVBNPVATXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-8(10(14)15-2)4-5-11-9(6-12)7-13/h4,9,11-13H,3,5-7H2,1-2H3.
What are the key properties of methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate?
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate has a molecular weight of 217.26 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103237021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).