2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid

C20H23NO4S — CID 120687425

IUPAC2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1cc(C(=O)CCC(=O)NCC(Cc2ccccc2)C(=O)O)c(C)s1
InChIInChI=1S/C20H23NO4S/c1-13-10-17(14(2)26-13)18(22)8-9-19(23)21-12-16(20(24)25)11-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNUYQSPSSQFSWIV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.39
Rot. Bonds9

About 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid

2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 120687425) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID120687425
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1cc(C(=O)CCC(=O)NCC(Cc2ccccc2)C(=O)O)c(C)s1
InChIInChI=1S/C20H23NO4S/c1-13-10-17(14(2)26-13)18(22)8-9-19(23)21-12-16(20(24)25)11-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNUYQSPSSQFSWIV-UHFFFAOYSA-N
XLogP3.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 4808882
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 7969004
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 55949740
4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
CID 24535621
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 55855300
N-(2-aminoethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119383494

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid (CID 120687425) is 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid is Cc1cc(C(=O)CCC(=O)NCC(Cc2ccccc2)C(=O)O)c(C)s1.
What is the InChIKey of 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is NUYQSPSSQFSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-10-17(14(2)26-13)18(22)8-9-19(23)21-12-16(20(24)25)11-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid?
2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 120687425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).