4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid

C12H18N2O3S — CID 43473843

IUPAC4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)CNCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-14(9-10-4-3-7-18-10)11(15)8-13-6-2-5-12(16)17/h3-4,7,13H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyPEKOXQZNBVQKQQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.16
Rot. Bonds8

About 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid

4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473843) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473843
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
SMILESCN(Cc1cccs1)C(=O)CNCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-14(9-10-4-3-7-18-10)11(15)8-13-6-2-5-12(16)17/h3-4,7,13H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyPEKOXQZNBVQKQQ-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
4-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 79201475
5-(2-thiophen-2-ylethylamino)pentanoic acid
CID 103235534
3-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 115139118
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
4-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 43527540
2-ethyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 79803856
N-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 38562903
4-[methyl(thiophen-2-ylmethyl)sulfamoyl]butanoic acid
CID 43362034

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid (CID 43473843) is 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid is CN(Cc1cccs1)C(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is PEKOXQZNBVQKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(9-10-4-3-7-18-10)11(15)8-13-6-2-5-12(16)17/h3-4,7,13H,2,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).