2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid

C14H22N2O4S — CID 115285451

IUPAC2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCC(C)CCOCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O4S/c1-10(2)5-7-20-8-6-15-14(19)16-12(13(17)18)11-4-3-9-21-11/h3-4,9-10,12H,5-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQGSLOGVPYXOUCI-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.24
Rot. Bonds9

About 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid

2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid (PubChem CID 115285451) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
PubChem CID115285451
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCC(C)CCOCCNC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O4S/c1-10(2)5-7-20-8-6-15-14(19)16-12(13(17)18)11-4-3-9-21-11/h3-4,9-10,12H,5-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQGSLOGVPYXOUCI-UHFFFAOYSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 115285553
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid (CID 115285451) is 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid is CC(C)CCOCCNC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is QGSLOGVPYXOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)5-7-20-8-6-15-14(19)16-12(13(17)18)11-4-3-9-21-11/h3-4,9-10,12H,5-8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid?
2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 314.41 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).