ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate

C11H20N2O3 — CID 74225357

IUPACethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
SMILESC=CCNC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C11H20N2O3/c1-5-7-12-11(15)13-9(8(3)4)10(14)16-6-2/h5,8-9H,1,6-7H2,2-4H3,(H2,12,13,15)
InChIKeyYFTFNFJCCQYSRJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.06
Rot. Bonds6

About ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate

ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate (PubChem CID 74225357) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
PubChem CID74225357
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
SMILESC=CCNC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C11H20N2O3/c1-5-7-12-11(15)13-9(8(3)4)10(14)16-6-2/h5,8-9H,1,6-7H2,2-4H3,(H2,12,13,15)
InChIKeyYFTFNFJCCQYSRJ-UHFFFAOYSA-N
XLogP1.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
ethyl 2-(prop-2-enylcarbamoylamino)hex-5-enoate
CID 10857595
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
CID 11275944
2-(carbamoylamino)-3-methyl-N-prop-2-enylbutanamide
CID 60636446
ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
CID 62354098
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365
2-(prop-2-enylcarbamoylamino)propanediamide
CID 36507216
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate
CID 139712131
ethyl 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]acetate
CID 106346911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate (CID 74225357) is ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate is C=CCNC(=O)NC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate?
The InChIKey is YFTFNFJCCQYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-7-12-11(15)13-9(8(3)4)10(14)16-6-2/h5,8-9H,1,6-7H2,2-4H3,(H2,12,13,15).
What are the key properties of ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate?
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate has a molecular weight of 228.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate is sourced from PubChem (CID 74225357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).