2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid

C14H22N2O3S — CID 106005588

IUPAC2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCc1ccc(CNC(=O)NCC(C)(CC)C(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-10-6-7-11(20-10)8-15-13(19)16-9-14(3,5-2)12(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyGLVMZWXCQQODEA-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds7

About 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid

2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid (PubChem CID 106005588) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
PubChem CID106005588
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid
SMILESCCc1ccc(CNC(=O)NCC(C)(CC)C(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-10-6-7-11(20-10)8-15-13(19)16-9-14(3,5-2)12(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyGLVMZWXCQQODEA-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride
CID 119727869
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethyl)urea
CID 47216290
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005579
1-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 106005444
(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid
CID 106003730
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
2-anilino-N-[(5-ethylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 119727871

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid (CID 106005588) is 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid is CCc1ccc(CNC(=O)NCC(C)(CC)C(=O)O)s1.
What is the InChIKey of 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid?
The InChIKey is GLVMZWXCQQODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-10-6-7-11(20-10)8-15-13(19)16-9-14(3,5-2)12(17)18/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid?
2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 106005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).