2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid

C12H22N2O4 — CID 106405065

IUPAC2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
SMILESC=CCCOCCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-6-8-18-9-7-13-11(17)14-12(3,5-2)10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyYRMUTSUSSSVPFY-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.13
Rot. Bonds9

About 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid

2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 106405065) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
PubChem CID106405065
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
SMILESC=CCCOCCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-6-8-18-9-7-13-11(17)14-12(3,5-2)10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyYRMUTSUSSSVPFY-UHFFFAOYSA-N
XLogP1.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
CID 106404920
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 106404779
2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
CID 106405069
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114184077

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid (CID 106405065) is 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid is C=CCCOCCNC(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is YRMUTSUSSSVPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-6-8-18-9-7-13-11(17)14-12(3,5-2)10(15)16/h4H,1,5-9H2,2-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid?
2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 106405065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).