(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid

C17H24O5S — CID 143893799

IUPAC(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)[C@H](CC1CCOCC1)c1ccc(S(O)(O)C2CC2)cc1
InChIInChI=1S/C17H24O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16,20-21H,5-11H2,(H,18,19)/t16-/m1/s1
InChIKeyQHLKXBOQWSHWCX-MRXNPFEDSA-N
MW340.44 g/mol
LogP3.94
Rot. Bonds6

About (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid

(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid (PubChem CID 143893799) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
PubChem CID143893799
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)[C@H](CC1CCOCC1)c1ccc(S(O)(O)C2CC2)cc1
InChIInChI=1S/C17H24O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16,20-21H,5-11H2,(H,18,19)/t16-/m1/s1
InChIKeyQHLKXBOQWSHWCX-MRXNPFEDSA-N
XLogP3.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid?
The IUPAC name of (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid (CID 143893799) is (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid is O=C(O)[C@H](CC1CCOCC1)c1ccc(S(O)(O)C2CC2)cc1.
What is the InChIKey of (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid?
The InChIKey is QHLKXBOQWSHWCX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24O5S/c18-17(19)16(11-12-7-9-22-10-8-12)13-1-3-14(4-2-13)23(20,21)15-5-6-15/h1-4,12,15-16,20-21H,5-11H2,(H,18,19)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid?
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid has a molecular weight of 340.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 143893799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).