2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid

C20H29NO6S — CID 155918815

IUPAC2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
SMILESCCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
InChIKeyZUHBEQJVPJJJTP-SJLPKXTDSA-N
MW411.52 g/mol
LogP2.68
Rot. Bonds9

About 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid

2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid (PubChem CID 155918815) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
PubChem CID155918815
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
SMILESCCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
InChIKeyZUHBEQJVPJJJTP-SJLPKXTDSA-N
XLogP2.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid (CID 155918815) is 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid is CCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1.
What is the InChIKey of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The InChIKey is ZUHBEQJVPJJJTP-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1.
What are the key properties of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid has a molecular weight of 411.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 155918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).