(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid

C16H19NO4S — CID 119360630

IUPAC(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc2sc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)c2c1
InChIInChI=1S/C16H19NO4S/c1-8(2)13(16(19)20)17-15(18)14-9(3)11-7-10(21-4)5-6-12(11)22-14/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDTEABTWWEYNLTR-ZDUSSCGKSA-N
MW321.40 g/mol
LogP3.06
Rot. Bonds5

About (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119360630) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119360630
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc2sc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)c2c1
InChIInChI=1S/C16H19NO4S/c1-8(2)13(16(19)20)17-15(18)14-9(3)11-7-10(21-4)5-6-12(11)22-14/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyDTEABTWWEYNLTR-ZDUSSCGKSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-cyclopropyl-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119213549
N-(1-amino-4-methylpentan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119587432
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119997904
N-(1-aminohexan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119667175
N-(3-amino-2-methylpropyl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119997903
5-methoxy-3-methyl-N-[2-(methylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 119502573
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methoxy-3-methyl-1-benzothiophene-2-carboxamide
CID 119607591
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
N-(1-aminopropan-2-yl)-5-methoxy-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 119583657
3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207244
cis-(1S,3R)-3-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 119360630) is (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid is COc1ccc2sc(C(=O)N[C@H](C(=O)O)C(C)C)c(C)c2c1.
What is the InChIKey of (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is DTEABTWWEYNLTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-8(2)13(16(19)20)17-15(18)14-9(3)11-7-10(21-4)5-6-12(11)22-14/h5-8,13H,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 321.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).