3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid

C20H21NO3S — CID 120687609

IUPAC3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)c2cccc3c2CCC3)c1
InChIInChI=1S/C20H21NO3S/c22-19(23)10-11-25-13-14-4-1-7-16(12-14)21-20(24)18-9-3-6-15-5-2-8-17(15)18/h1,3-4,6-7,9,12H,2,5,8,10-11,13H2,(H,21,24)(H,22,23)
InChIKeyXKKIPGQDJQNYQW-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.14
Rot. Bonds7

About 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 120687609) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID120687609
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)c2cccc3c2CCC3)c1
InChIInChI=1S/C20H21NO3S/c22-19(23)10-11-25-13-14-4-1-7-16(12-14)21-20(24)18-9-3-6-15-5-2-8-17(15)18/h1,3-4,6-7,9,12H,2,5,8,10-11,13H2,(H,21,24)(H,22,23)
InChIKeyXKKIPGQDJQNYQW-UHFFFAOYSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526348
3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526366
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-benzylsulfanyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 8797217
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid (CID 120687609) is 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)c2cccc3c2CCC3)c1.
What is the InChIKey of 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is XKKIPGQDJQNYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-19(23)10-11-25-13-14-4-1-7-16(12-14)21-20(24)18-9-3-6-15-5-2-8-17(15)18/h1,3-4,6-7,9,12H,2,5,8,10-11,13H2,(H,21,24)(H,22,23).
What are the key properties of 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 120687609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).