2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid

C20H22N2O4S — CID 120540851

IUPAC2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4S/c1-13(20(25)26)12-14-6-8-15(9-7-14)21-18(23)16-4-2-10-22(16)19(24)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyXQXXZTMBGBCVCB-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.25
Rot. Bonds6

About 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid

2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid (PubChem CID 120540851) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
PubChem CID120540851
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4S/c1-13(20(25)26)12-14-6-8-15(9-7-14)21-18(23)16-4-2-10-22(16)19(24)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyXQXXZTMBGBCVCB-UHFFFAOYSA-N
XLogP3.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
N-[4-(propanoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78887255
(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 46580849
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119224134
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
N-[4-(difluoromethylsulfanyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78773608
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
(2S)-N-[4-(1,3-thiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9114837
(2S)-N-(6-oxo-1-propyl-3-pyridinyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51960189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid (CID 120540851) is 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is XQXXZTMBGBCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(20(25)26)12-14-6-8-15(9-7-14)21-18(23)16-4-2-10-22(16)19(24)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid?
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120540851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).