2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid

C12H18N2O3S — CID 61197925

IUPAC2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-3-5-14(8-11(15)16)12(17)13(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyKLIYNFIZTFPKJB-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.10
Rot. Bonds6

About 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid

2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid (PubChem CID 61197925) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid
PubChem CID61197925
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-3-5-14(8-11(15)16)12(17)13(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyKLIYNFIZTFPKJB-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
2-[butan-2-yl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 61197361
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propylamino]acetic acid
CID 61412234
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
2-[ethyl(thiophen-3-ylmethyl)amino]acetic acid
CID 55028747
2-[ethoxycarbonyl(2-thiophen-3-ylethyl)amino]acetic acid
CID 59302546
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
(2S)-2-(dimethylamino)-2-(2-methylphenyl)-N-propyl-N-(thiophen-3-ylmethyl)acetamide
CID 97285779
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid (CID 61197925) is 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)N(C)Cc1ccsc1.
What is the InChIKey of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid?
The InChIKey is KLIYNFIZTFPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-5-14(8-11(15)16)12(17)13(2)7-10-4-6-18-9-10/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid?
2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiophen-3-ylmethyl)carbamoyl]-propylamino]acetic acid is sourced from PubChem (CID 61197925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).