3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid

C14H21NO3S — CID 65220323

IUPAC3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(2)12(14(17)18)9-15-13(16)7-3-5-11-6-4-8-19-11/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCSNIKCSTRKCCDT-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.54
Rot. Bonds8

About 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid

3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid (PubChem CID 65220323) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
PubChem CID65220323
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CCCc1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-10(2)12(14(17)18)9-15-13(16)7-3-5-11-6-4-8-19-11/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCSNIKCSTRKCCDT-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 107832922
2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 114144206
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218687
N-[2-(dimethylamino)-2-phenylethyl]-4-thiophen-2-ylbutanamide
CID 42886375
N-(2,3-dihydroxypropyl)-4-thiophen-2-ylbutanamide
CID 66178126
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
N-[2-ethyl-2-(hydroxymethyl)butyl]-4-thiophen-2-ylbutanamide
CID 103843539
N-(2-methylpropoxy)-4-thiophen-2-ylbutanamide
CID 115409895
N-(4-bromobutan-2-yl)-4-thiophen-2-ylbutanamide
CID 83179701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid (CID 65220323) is 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)CCCc1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid?
The InChIKey is CSNIKCSTRKCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(2)12(14(17)18)9-15-13(16)7-3-5-11-6-4-8-19-11/h4,6,8,10,12H,3,5,7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid?
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid is sourced from PubChem (CID 65220323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).