3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid

C15H21NO3S — CID 60827465

IUPAC3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C15H21NO3S/c1-15(2,3)16(8-7-13(17)18)14(19)12-9-10-5-4-6-11(10)20-12/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyMHLQFBZQLOUULO-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.95
Rot. Bonds4

About 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid

3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid (PubChem CID 60827465) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid
PubChem CID60827465
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C15H21NO3S/c1-15(2,3)16(8-7-13(17)18)14(19)12-9-10-5-4-6-11(10)20-12/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyMHLQFBZQLOUULO-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990322
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-(2-bromoethyl)-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 80677653
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 66003512
N-(1-hydroxy-2-methylpropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43390537
N-(2-chloroethyl)-N-cyclohexyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 63391752
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid (CID 60827465) is 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1cc2c(s1)CCC2.
What is the InChIKey of 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is MHLQFBZQLOUULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)16(8-7-13(17)18)14(19)12-9-10-5-4-6-11(10)20-12/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid?
3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60827465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).