4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

C12H18N2O3S — CID 54981184

IUPAC4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(10-5-4-8-18-10)14(2)12(17)13-7-3-6-11(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDTLRYXUBXSZZCF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.32
Rot. Bonds6

About 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid

4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (PubChem CID 54981184) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
PubChem CID54981184
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
SMILESCC(c1cccs1)N(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(10-5-4-8-18-10)14(2)12(17)13-7-3-6-11(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyDTLRYXUBXSZZCF-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-pyrazol-1-ylpropyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030702
1-methyl-3-[2-(pyrimidin-2-ylamino)ethyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 94124053
ethyl N-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]carbamoyl]amino]ethyl]carbamate
CID 97029198
1-methyl-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 51959987
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
(2R)-4-methyl-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 78976302
3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 30886324
3-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 30886325
4-[methyl(1-thiophen-2-ylethyl)amino]pentanoic acid
CID 62214541
(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005529
N-benzyl-N-ethyl-2-[[methyl-[(1R)-1-thiophen-2-ylethyl]carbamoyl]amino]acetamide
CID 52512096

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid (CID 54981184) is 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is CC(c1cccs1)N(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
The InChIKey is DTLRYXUBXSZZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(10-5-4-8-18-10)14(2)12(17)13-7-3-6-11(15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid?
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 54981184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).