(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid

C36H39NO4S — CID 91151621

IUPAC(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid
SMILESCC(N[C@H](CCc1cccc2ccccc12)S(=O)(=O)O)C(c1ccc(OC(C)(C)C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H39NO4S/c1-25(37-34(42(38,39)40)23-20-28-14-9-13-27-11-7-8-15-33(27)28)35(29-18-21-32(22-19-29)41-36(2,3)4)31-17-16-26-10-5-6-12-30(26)24-31/h5-19,21-22,24-25,34-35,37H,20,23H2,1-4H3,(H,38,39,40)/t25?,34-,35?/m0/s1
InChIKeyDJWPEUCXJBAPDP-YNEGYUFFSA-N
MW581.78 g/mol
LogP8.13
Rot. Bonds10

About (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid

(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid (PubChem CID 91151621) has the molecular formula C36H39NO4S and a molecular weight of 581.78 g/mol. Its IUPAC name is (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid
PubChem CID91151621
Molecular FormulaC36H39NO4S
Molecular Weight581.78 g/mol
Exact Mass581.26
IUPAC Name(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid
SMILESCC(N[C@H](CCc1cccc2ccccc12)S(=O)(=O)O)C(c1ccc(OC(C)(C)C)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H39NO4S/c1-25(37-34(42(38,39)40)23-20-28-14-9-13-27-11-7-8-15-33(27)28)35(29-18-21-32(22-19-29)41-36(2,3)4)31-17-16-26-10-5-6-12-30(26)24-31/h5-19,21-22,24-25,34-35,37H,20,23H2,1-4H3,(H,38,39,40)/t25?,34-,35?/m0/s1
InChIKeyDJWPEUCXJBAPDP-YNEGYUFFSA-N
XLogP8.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid with MolForge

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Related Compounds

1-(3-naphthalen-2-ylbutyl)naphthalene
CID 173247348
2-(4-methoxyphenyl)-N-naphthalen-1-ylsulfonylpropanamide
CID 139754163
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl hydrogen sulfate
CID 174540871
1-pentylnaphthalene;sulfuric acid
CID 172842201
[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl] hydrogen sulfate
CID 141158801
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
N-methyl-N-(2-naphthalen-1-ylethyl)propan-2-amine
CID 117044251
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 71521838
[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 162622753
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 154996092

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid?
The IUPAC name of (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid (CID 91151621) is (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid?
The canonical SMILES for (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid is CC(N[C@H](CCc1cccc2ccccc12)S(=O)(=O)O)C(c1ccc(OC(C)(C)C)cc1)c1ccc2ccccc2c1.
What is the InChIKey of (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid?
The InChIKey is DJWPEUCXJBAPDP-YNEGYUFFSA-N. The full InChI is InChI=1S/C36H39NO4S/c1-25(37-34(42(38,39)40)23-20-28-14-9-13-27-11-7-8-15-33(27)28)35(29-18-21-32(22-19-29)41-36(2,3)4)31-17-16-26-10-5-6-12-30(26)24-31/h5-19,21-22,24-25,34-35,37H,20,23H2,1-4H3,(H,38,39,40)/t25?,34-,35?/m0/s1.
What are the key properties of (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid?
(1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid has a molecular weight of 581.78 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 91151621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).