2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

C12H16N2O3S — CID 115285212

IUPAC2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCC1CCC1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c15-11(16)10(9-5-2-6-18-9)14-12(17)13-7-8-3-1-4-8/h2,5-6,8,10H,1,3-4,7H2,(H,15,16)(H2,13,14,17)
InChIKeyKEMSWIRLVVDBTG-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.97
Rot. Bonds5

About 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115285212) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115285212
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCC1CCC1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c15-11(16)10(9-5-2-6-18-9)14-12(17)13-7-8-3-1-4-8/h2,5-6,8,10H,1,3-4,7H2,(H,15,16)(H2,13,14,17)
InChIKeyKEMSWIRLVVDBTG-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285548
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-[(2-cyclopentylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278582
(2R)-2-(cyclohexylmethylcarbamoylamino)-2-phenylacetic acid
CID 61197265
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-[(2-methoxycyclopentyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285471
2-[(2-pyrrolidin-3-ylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278796
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
2-[[2-(cyclopentylamino)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284804
2-amino-N-(cyclopentylmethyl)-2-thiophen-2-ylacetamide
CID 115286039

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 115285212) is 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is O=C(NCC1CCC1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is KEMSWIRLVVDBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(16)10(9-5-2-6-18-9)14-12(17)13-7-8-3-1-4-8/h2,5-6,8,10H,1,3-4,7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 268.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).