(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid

C18H19NO3S — CID 119367338

IUPAC(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c20-17(14-11-23-16-9-5-4-8-13(14)16)19-15(18(21)22)10-12-6-2-1-3-7-12/h1-3,6-7,11,15H,4-5,8-10H2,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyFOEYPMYRVNILIQ-OAHLLOKOSA-N
MW329.42 g/mol
LogP3.05
Rot. Bonds5

About (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid

(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid (PubChem CID 119367338) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
PubChem CID119367338
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c20-17(14-11-23-16-9-5-4-8-13(14)16)19-15(18(21)22)10-12-6-2-1-3-7-12/h1-3,6-7,11,15H,4-5,8-10H2,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyFOEYPMYRVNILIQ-OAHLLOKOSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
N-phenacyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262680
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid (CID 119367338) is (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1csc2c1CCCC2.
What is the InChIKey of (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid?
The InChIKey is FOEYPMYRVNILIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(14-11-23-16-9-5-4-8-13(14)16)19-15(18(21)22)10-12-6-2-1-3-7-12/h1-3,6-7,11,15H,4-5,8-10H2,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid?
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid is sourced from PubChem (CID 119367338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).