3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid

C15H25NO2S — CID 65058621

IUPAC3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid
SMILESCC(C)C(c1cccs1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO2S/c1-11(2)14(12-7-6-10-19-12)16(15(3,4)5)9-8-13(17)18/h6-7,10-11,14H,8-9H2,1-5H3,(H,17,18)
InChIKeyNLWLZUOIVZGSJN-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.02
Rot. Bonds6

About 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid

3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid (PubChem CID 65058621) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid
PubChem CID65058621
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid
SMILESCC(C)C(c1cccs1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO2S/c1-11(2)14(12-7-6-10-19-12)16(15(3,4)5)9-8-13(17)18/h6-7,10-11,14H,8-9H2,1-5H3,(H,17,18)
InChIKeyNLWLZUOIVZGSJN-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(2-methyl-1-thiophen-2-ylpropyl)amino]acetic acid
CID 65056388
2-[2-methoxyethyl-(2-methyl-1-thiophen-2-ylpropyl)amino]acetic acid
CID 65067405
3-[2-methylpropyl(2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119190248
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
CID 55005745
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 119135028
4-[methyl(1-thiophen-2-ylethyl)amino]pentanoic acid
CID 62214541
2-[carboxymethyl(1-thiophen-2-ylethyl)amino]acetic acid
CID 65065392
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid
CID 79008332

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid (CID 65058621) is 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid is CC(C)C(c1cccs1)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid?
The InChIKey is NLWLZUOIVZGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-11(2)14(12-7-6-10-19-12)16(15(3,4)5)9-8-13(17)18/h6-7,10-11,14H,8-9H2,1-5H3,(H,17,18).
What are the key properties of 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid?
3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid has a molecular weight of 283.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2-methyl-1-thiophen-2-ylpropyl)amino]propanoic acid is sourced from PubChem (CID 65058621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).