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

C12H18N2O3S — CID 64699675

IUPAC3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)13-11(17)14(3)8-9-5-4-6-18-9/h4-6H,7-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNPJVMSBCYCOLDO-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds5

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

3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 64699675) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID64699675
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)13-11(17)14(3)8-9-5-4-6-18-9/h4-6H,7-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyNPJVMSBCYCOLDO-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
2-[2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 61329457
3-(4-fluorophenyl)-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 27868223
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
3-amino-N,2,2-trimethyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119681753
3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
CID 83531714
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 64699675) is 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid is CN(Cc1cccs1)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is NPJVMSBCYCOLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)13-11(17)14(3)8-9-5-4-6-18-9/h4-6H,7-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid?
3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 64699675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).