(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid

C22H31NO4S — CID 70083308

IUPAC(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)C(Sc1ccc(C(C)(C)C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO4S/c1-14(2)12-17(19(24)25)18(20(26)27-21(3,4)5)28-16-10-8-15(9-11-16)22(6,7)13-23/h8-11,14,17-18H,12H2,1-7H3,(H,24,25)/t17-,18?/m1/s1
InChIKeySNPZTLXSUPAVHN-QNSVNVJESA-N
MW405.56 g/mol
LogP5.04
Rot. Bonds8

About (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid

(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 70083308) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID70083308
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)C(Sc1ccc(C(C)(C)C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO4S/c1-14(2)12-17(19(24)25)18(20(26)27-21(3,4)5)28-16-10-8-15(9-11-16)22(6,7)13-23/h8-11,14,17-18H,12H2,1-7H3,(H,24,25)/t17-,18?/m1/s1
InChIKeySNPZTLXSUPAVHN-QNSVNVJESA-N
XLogP5.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid (CID 70083308) is (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)C(Sc1ccc(C(C)(C)C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is SNPZTLXSUPAVHN-QNSVNVJESA-N. The full InChI is InChI=1S/C22H31NO4S/c1-14(2)12-17(19(24)25)18(20(26)27-21(3,4)5)28-16-10-8-15(9-11-16)22(6,7)13-23/h8-11,14,17-18H,12H2,1-7H3,(H,24,25)/t17-,18?/m1/s1.
What are the key properties of (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 405.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[4-(2-cyanopropan-2-yl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 70083308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).