(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid

C17H17NO3S — CID 119367305

IUPAC(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc2c(s1)CCC2
InChIInChI=1S/C17H17NO3S/c19-16(15-10-12-7-4-8-14(12)22-15)18-13(17(20)21)9-11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyPXGBJRUWLASIJW-CYBMUJFWSA-N
MW315.39 g/mol
LogP2.66
Rot. Bonds5

About (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid

(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid (PubChem CID 119367305) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
PubChem CID119367305
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc2c(s1)CCC2
InChIInChI=1S/C17H17NO3S/c19-16(15-10-12-7-4-8-14(12)22-15)18-13(17(20)21)9-11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyPXGBJRUWLASIJW-CYBMUJFWSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623477
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119050725
(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
CID 120695133
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid (CID 119367305) is (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc2c(s1)CCC2.
What is the InChIKey of (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is PXGBJRUWLASIJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(15-10-12-7-4-8-14(12)22-15)18-13(17(20)21)9-11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid?
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 119367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).