propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate

C24H30N2O6S — CID 24516790

IUPACpropan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16(2)32-24(30)15-19(17-6-8-18(31-3)9-7-17)26-23(29)12-13-25-22(28)11-10-20(27)21-5-4-14-33-21/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQUYIADIMZVBWGA-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.43
Rot. Bonds13

About propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate

propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate (PubChem CID 24516790) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate
PubChem CID24516790
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Namepropan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16(2)32-24(30)15-19(17-6-8-18(31-3)9-7-17)26-23(29)12-13-25-22(28)11-10-20(27)21-5-4-14-33-21/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQUYIADIMZVBWGA-UHFFFAOYSA-N
XLogP3.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate with MolForge

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Related Compounds

methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 40852828
phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 3477347
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
propan-2-yl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516719
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24515681
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18152062
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate (CID 24516790) is propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate?
The InChIKey is QUYIADIMZVBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16(2)32-24(30)15-19(17-6-8-18(31-3)9-7-17)26-23(29)12-13-25-22(28)11-10-20(27)21-5-4-14-33-21/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate?
propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate has a molecular weight of 474.58 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methoxyphenyl)-3-[3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoylamino]propanoate is sourced from PubChem (CID 24516790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).