3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid

C20H21NO4S — CID 119241213

IUPAC3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCOc3ccccc32)c1
InChIInChI=1S/C20H21NO4S/c22-19(23)9-11-26-13-14-4-3-5-15(12-14)21-20(24)17-8-10-25-18-7-2-1-6-16(17)18/h1-7,12,17H,8-11,13H2,(H,21,24)(H,22,23)
InChIKeyLIOYWZXYZKRDDR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.90
Rot. Bonds7

About 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241213) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID119241213
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCOc3ccccc32)c1
InChIInChI=1S/C20H21NO4S/c22-19(23)9-11-26-13-14-4-3-5-15(12-14)21-20(24)17-8-10-25-18-7-2-1-6-16(17)18/h1-7,12,17H,8-11,13H2,(H,21,24)(H,22,23)
InChIKeyLIOYWZXYZKRDDR-UHFFFAOYSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

N-[3-(aminomethyl)phenyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710267
N-[3-(ethylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 119438483
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
N-(3-amino-4-bromophenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 79754301
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
N-(4-formylphenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 106912130
3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241222
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid (CID 119241213) is 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CCOc3ccccc32)c1.
What is the InChIKey of 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is LIOYWZXYZKRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(23)9-11-26-13-14-4-3-5-15(12-14)21-20(24)17-8-10-25-18-7-2-1-6-16(17)18/h1-7,12,17H,8-11,13H2,(H,21,24)(H,22,23).
What are the key properties of 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dihydro-2H-chromene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).