(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid

C18H23NO4S — CID 57147686

IUPAC(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid
SMILESCC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H23NO4S/c1-11(2)7-12-8-13(18(3,4)10-19)5-6-14(12)24-15(17(22)23)9-16(20)21/h5-6,8,11,15H,7,9H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyFREKBVASUPKBSD-HNNXBMFYSA-N
MW349.45 g/mol
LogP3.71
Rot. Bonds8

About (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid

(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid (PubChem CID 57147686) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid
PubChem CID57147686
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid
SMILESCC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H23NO4S/c1-11(2)7-12-8-13(18(3,4)10-19)5-6-14(12)24-15(17(22)23)9-16(20)21/h5-6,8,11,15H,7,9H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyFREKBVASUPKBSD-HNNXBMFYSA-N
XLogP3.71
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid?
The IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid (CID 57147686) is (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid.
What is the SMILES notation for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid?
The canonical SMILES for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid is CC(C)Cc1cc(C(C)(C)C#N)ccc1S[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid?
The InChIKey is FREKBVASUPKBSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-11(2)7-12-8-13(18(3,4)10-19)5-6-14(12)24-15(17(22)23)9-16(20)21/h5-6,8,11,15H,7,9H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid?
(2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid has a molecular weight of 349.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanopropan-2-yl)-2-(2-methylpropyl)phenyl]sulfanylbutanedioic acid is sourced from PubChem (CID 57147686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).