4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid

C10H18N2O3 — CID 103247503

IUPAC4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid
SMILESCCNC(=O)C(C)NCC(C)=CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-11-10(15)8(3)12-6-7(2)5-9(13)14/h5,8,12H,4,6H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyVPJZISHACYCRMT-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.13
Rot. Bonds6

About 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid

4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid (PubChem CID 103247503) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid
PubChem CID103247503
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid
SMILESCCNC(=O)C(C)NCC(C)=CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-11-10(15)8(3)12-6-7(2)5-9(13)14/h5,8,12H,4,6H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyVPJZISHACYCRMT-UHFFFAOYSA-N
XLogP0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.13
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

3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
N-ethyl-2-[[2-(ethylamino)-2-oxoethyl]amino]propanamide
CID 43401396
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
2-(2,3-dimethylbutylamino)-N-ethylpropanamide
CID 64571125
N-ethyl-2-(prop-2-ynylamino)propanamide
CID 43086396
butyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60681488
N-ethyl-2-(3-hydroxypropylamino)propanamide
CID 43392791
N-butyl-2-[[2-(ethylamino)-2-oxoethyl]amino]propanamide
CID 43420298
2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]amino]-N-ethylpropanamide
CID 61488606
N-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]propanamide
CID 79551761
2-[(3-chloro-2-methylprop-2-enyl)amino]-N-methylpropanamide
CID 106437577
N-ethyl-2-(2-methylsulfanylethylamino)propanamide
CID 60672762

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid (CID 103247503) is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid is CCNC(=O)C(C)NCC(C)=CC(=O)O.
What is the InChIKey of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid?
The InChIKey is VPJZISHACYCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-11-10(15)8(3)12-6-7(2)5-9(13)14/h5,8,12H,4,6H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid?
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103247503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).