3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid

C13H19NO3S — CID 75482441

IUPAC3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-3-13(2,8-12(16)17)14-11(15)5-4-10-6-7-18-9-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBRXZRJAMIIJNDA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.44
Rot. Bonds7

About 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid

3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid (PubChem CID 75482441) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid
PubChem CID75482441
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCc1ccsc1
InChIInChI=1S/C13H19NO3S/c1-3-13(2,8-12(16)17)14-11(15)5-4-10-6-7-18-9-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBRXZRJAMIIJNDA-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(thiophene-3-carbonylamino)pentanoic acid
CID 115730873
N-[2-(tert-butylamino)-2-oxoethyl]-3-thiophen-3-ylpropanamide
CID 18118510
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 99851728
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
3-(4-ethylphenyl)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64557976
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875
3-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 115730882
4-methyl-1-thiophen-3-ylheptan-3-one
CID 114972135
N-(2-phenylbutyl)-3-thiophen-3-ylpropanamide
CID 78801224
4-(diethylamino)-4-ethyl-1-thiophen-3-ylhexan-3-one
CID 79061299
N-[(2S)-1-aminopropan-2-yl]-3-thiophen-3-ylpropanamide
CID 120507235
N-[(2R)-2-(ethylamino)propyl]-3-thiophen-3-ylpropanamide
CID 120653069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The IUPAC name of 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid (CID 75482441) is 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid is CCC(C)(CC(=O)O)NC(=O)CCc1ccsc1.
What is the InChIKey of 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
The InChIKey is BRXZRJAMIIJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-13(2,8-12(16)17)14-11(15)5-4-10-6-7-18-9-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid?
3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 75482441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).