(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid

C13H15NO3S — CID 124516129

IUPAC(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)[C@H]1CSc2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8(13(16)17)6-14-12(15)10-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,10+/m1/s1
InChIKeyBFNZONFPNWMMQC-SCZZXKLOSA-N
MW265.33 g/mol
LogP1.71
Rot. Bonds4

About (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid

(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124516129) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124516129
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)[C@H]1CSc2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8(13(16)17)6-14-12(15)10-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,10+/m1/s1
InChIKeyBFNZONFPNWMMQC-SCZZXKLOSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
CID 103492810
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
N-(2-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107156979
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106117492
2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 79212775
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid (CID 124516129) is (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid is C[C@H](CNC(=O)[C@H]1CSc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is BFNZONFPNWMMQC-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8(13(16)17)6-14-12(15)10-7-18-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,10+/m1/s1.
What are the key properties of (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid?
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124516129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).