(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid

C16H19NO3S — CID 103926754

IUPAC(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)sc2ccccc12
InChIInChI=1S/C16H19NO3S/c1-9-10-7-5-6-8-11(10)21-12(9)14(18)17-13(15(19)20)16(2,3)4/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyZBPZKYSYVRSNPZ-ZDUSSCGKSA-N
MW305.40 g/mol
LogP3.44
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid (PubChem CID 103926754) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
PubChem CID103926754
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)sc2ccccc12
InChIInChI=1S/C16H19NO3S/c1-9-10-7-5-6-8-11(10)21-12(9)14(18)17-13(15(19)20)16(2,3)4/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyZBPZKYSYVRSNPZ-ZDUSSCGKSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

4-amino-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 43242025
3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 81064657
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103801431
N-[1-[5-(hydroxycarbamoyl)thiophen-2-yl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 76780138
N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24503597
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 18160860
3-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 47068455
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 110889129
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid (CID 103926754) is (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid is Cc1c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)sc2ccccc12.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
The InChIKey is ZBPZKYSYVRSNPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-10-7-5-6-8-11(10)21-12(9)14(18)17-13(15(19)20)16(2,3)4/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid?
(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103926754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).