3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid

C21H28FN3O6S — CID 162531925

IUPAC3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O6S/c22-16-7-6-15(10-18(16)31-13-14-4-5-14)17(11-20(27)28)24-32(30)9-3-1-2-8-25-12-19(26)23-21(25)29/h6-7,10,14,17,24H,1-5,8-9,11-13H2,(H,27,28)(H,23,26,29)
InChIKeyHPCVDUJQBPSOLU-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.11
Rot. Bonds14

About 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid

3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid (PubChem CID 162531925) has the molecular formula C21H28FN3O6S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid
PubChem CID162531925
Molecular FormulaC21H28FN3O6S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Name3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O6S/c22-16-7-6-15(10-18(16)31-13-14-4-5-14)17(11-20(27)28)24-32(30)9-3-1-2-8-25-12-19(26)23-21(25)29/h6-7,10,14,17,24H,1-5,8-9,11-13H2,(H,27,28)(H,23,26,29)
InChIKeyHPCVDUJQBPSOLU-UHFFFAOYSA-N
XLogP2.11
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360570
1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360249
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(oxetan-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 142360664
1-[5-[2-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]azetidin-3-yl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360872
N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370104
1-[5-[2-[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylpiperidin-4-yl]hydrazinyl]pentyl]imidazolidine-2,4-dione
CID 142360581
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]sulfanylpentyl]imidazolidine-2,4-dione
CID 145227574
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-propan-2-yloxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 160794548
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclobutyl]methylsulfonyl]pentyl]imidazolidine-2,4-dione
CID 149254670
N-[(1R)-1-[3-chloro-5-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370092
1-[5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentyl]-1,3-diazinane-2,4-dione
CID 142399677
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid (CID 162531925) is 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid is O=C(O)CC(NS(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid?
The InChIKey is HPCVDUJQBPSOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6S/c22-16-7-6-15(10-18(16)31-13-14-4-5-14)17(11-20(27)28)24-32(30)9-3-1-2-8-25-12-19(26)23-21(25)29/h6-7,10,14,17,24H,1-5,8-9,11-13H2,(H,27,28)(H,23,26,29).
What are the key properties of 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid?
3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfinylamino]propanoic acid is sourced from PubChem (CID 162531925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).