2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

C13H20N2O3S — CID 79804142

IUPAC2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)N(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-13(5-2,11(16)17)14-12(18)15(3)8-10-6-7-19-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyLHZBRRZSKVHABX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.53
Rot. Bonds6

About 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid

2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 79804142) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID79804142
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)N(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-13(5-2,11(16)17)14-12(18)15(3)8-10-6-7-19-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyLHZBRRZSKVHABX-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
CID 43527995
2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
CID 114991336
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
2-amino-N,2-dimethyl-N-(thiophen-3-ylmethyl)butanamide
CID 79797348
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
2-(ethylamino)-N,2-dimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 62831220
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid (CID 79804142) is 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is CCC(CC)(NC(=O)N(C)Cc1ccsc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is LHZBRRZSKVHABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-13(5-2,11(16)17)14-12(18)15(3)8-10-6-7-19-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid?
2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 79804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).