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

C13H20N2O3S — CID 81069024

IUPAC3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1cccs1)CC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-10(7-12(16)17)8-14-13(18)15(2)9-11-5-4-6-19-11/h4-6,10H,3,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySTAUIHPLHVMWCT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.39
Rot. Bonds7

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

3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81069024) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID81069024
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1cccs1)CC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-10(7-12(16)17)8-14-13(18)15(2)9-11-5-4-6-19-11/h4-6,10H,3,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySTAUIHPLHVMWCT-UHFFFAOYSA-N
XLogP2.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81067110
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 64699675
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
3-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069215
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 103159623
3-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81072974

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid (CID 81069024) is 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(C)Cc1cccs1)CC(=O)O.
What is the InChIKey of 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is STAUIHPLHVMWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-10(7-12(16)17)8-14-13(18)15(2)9-11-5-4-6-19-11/h4-6,10H,3,7-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid?
3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81069024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).