4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid

C20H31NO6S — CID 59941134

IUPAC4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
SMILESCCCCOc1ccc2c(c1)C(N(CCCC(=O)O)S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C20H31NO6S/c1-5-6-12-26-15-9-10-18-16(13-15)17(14-20(2,3)27-18)21(28(4,24)25)11-7-8-19(22)23/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H,22,23)
InChIKeySKYVDWXZURKFBU-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.59
Rot. Bonds10

About 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid

4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid (PubChem CID 59941134) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
PubChem CID59941134
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Name4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
SMILESCCCCOc1ccc2c(c1)C(N(CCCC(=O)O)S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C20H31NO6S/c1-5-6-12-26-15-9-10-18-16(13-15)17(14-20(2,3)27-18)21(28(4,24)25)11-7-8-19(22)23/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H,22,23)
InChIKeySKYVDWXZURKFBU-UHFFFAOYSA-N
XLogP3.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide
CID 59941104
ethyl 2-[[4-[2-methoxyethyl(methylsulfonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]oxy]acetate
CID 59941058
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 21264515
6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 11831848
methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
CID 59941055
N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-(2-methoxyethyl)methanesulfonamide
CID 59941116
N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-hexylethanesulfonamide
CID 59941111
N-(3-ethoxypropyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941138
N-(5-hydroxypentyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941106
N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-propylethanesulfonamide
CID 59941052
N-butyl-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-amine
CID 82461986
N-butyl-N-(7-methoxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941013

Frequently Asked Questions

What is the IUPAC name of 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid?
The IUPAC name of 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid (CID 59941134) is 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid?
The canonical SMILES for 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid is CCCCOc1ccc2c(c1)C(N(CCCC(=O)O)S(C)(=O)=O)CC(C)(C)O2.
What is the InChIKey of 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid?
The InChIKey is SKYVDWXZURKFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6S/c1-5-6-12-26-15-9-10-18-16(13-15)17(14-20(2,3)27-18)21(28(4,24)25)11-7-8-19(22)23/h9-10,13,17H,5-8,11-12,14H2,1-4H3,(H,22,23).
What are the key properties of 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid?
4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid has a molecular weight of 413.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid is sourced from PubChem (CID 59941134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).