2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid

C21H33FN2O5S — CID 135186512

IUPAC2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
SMILESCC(C)C(NS(=O)(=O)CCCCCNCC(=O)O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H33FN2O5S/c1-15(2)21(17-8-9-18(22)19(12-17)29-14-16-6-7-16)24-30(27,28)11-5-3-4-10-23-13-20(25)26/h8-9,12,15-16,21,23-24H,3-7,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyOEQPLGLQWCHPKE-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.08
Rot. Bonds15

About 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid

2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid (PubChem CID 135186512) has the molecular formula C21H33FN2O5S and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
PubChem CID135186512
Molecular FormulaC21H33FN2O5S
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Name2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
SMILESCC(C)C(NS(=O)(=O)CCCCCNCC(=O)O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H33FN2O5S/c1-15(2)21(17-8-9-18(22)19(12-17)29-14-16-6-7-16)24-30(27,28)11-5-3-4-10-23-13-20(25)26/h8-9,12,15-16,21,23-24H,3-7,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyOEQPLGLQWCHPKE-UHFFFAOYSA-N
XLogP3.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
CID 135186535
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
CID 139460708
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53234060
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015
5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentan-1-amine
CID 142361186
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid?
The IUPAC name of 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid (CID 135186512) is 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid.
What is the SMILES notation for 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid?
The canonical SMILES for 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid is CC(C)C(NS(=O)(=O)CCCCCNCC(=O)O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid?
The InChIKey is OEQPLGLQWCHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O5S/c1-15(2)21(17-8-9-18(22)19(12-17)29-14-16-6-7-16)24-30(27,28)11-5-3-4-10-23-13-20(25)26/h8-9,12,15-16,21,23-24H,3-7,10-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid?
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid has a molecular weight of 444.57 g/mol, XLogP of 3.08, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid is sourced from PubChem (CID 135186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).