2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid

C10H17NO3 — CID 115429764

IUPAC2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
SMILESC=CC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-8(12)11-7-10(5-2,6-3)9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyBZRVZLORGUEWLH-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds6

About 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid

2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid (PubChem CID 115429764) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
PubChem CID115429764
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
SMILESC=CC(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-8(12)11-7-10(5-2,6-3)9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyBZRVZLORGUEWLH-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-ethyl-2-[(2-methylpent-2-enoylamino)methyl]butanoic acid
CID 91941445
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430395
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
azane;2,2-diethylbutanoic acid
CID 173369262
N-ethylprop-2-enamide;N-methylmethanamine
CID 22381553
2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid
CID 115429761
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 113308619
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid (CID 115429764) is 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid is C=CC(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid?
The InChIKey is BZRVZLORGUEWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-8(12)11-7-10(5-2,6-3)9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid?
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 115429764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).