(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H45NO4S — CID 59949166

IUPAC(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H45NO4S/c1-4-5-14-26(20-24-12-7-6-8-13-24)37-22-25-16-17-28(29(21-25)27-15-10-9-11-23(27)2)31(34)33-30(32(35)36)18-19-38-3/h9-11,15-17,21,24,26,30H,4-8,12-14,18-20,22H2,1-3H3,(H,33,34)(H,35,36)/t26-,30+/m1/s1
InChIKeyKMOCVSAKDUVSAY-VIZCGCQYSA-N
MW539.78 g/mol
LogP7.64
Rot. Bonds15

About (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949166) has the molecular formula C32H45NO4S and a molecular weight of 539.78 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59949166
Molecular FormulaC32H45NO4S
Molecular Weight539.78 g/mol
Exact Mass539.31
IUPAC Name(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H45NO4S/c1-4-5-14-26(20-24-12-7-6-8-13-24)37-22-25-16-17-28(29(21-25)27-15-10-9-11-23(27)2)31(34)33-30(32(35)36)18-19-38-3/h9-11,15-17,21,24,26,30H,4-8,12-14,18-20,22H2,1-3H3,(H,33,34)(H,35,36)/t26-,30+/m1/s1
InChIKeyKMOCVSAKDUVSAY-VIZCGCQYSA-N
XLogP7.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948889
(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633953
lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281156
methyl (2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59949015
lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281489
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
(2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949166) is (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCC[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KMOCVSAKDUVSAY-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H45NO4S/c1-4-5-14-26(20-24-12-7-6-8-13-24)37-22-25-16-17-28(29(21-25)27-15-10-9-11-23(27)2)31(34)33-30(32(35)36)18-19-38-3/h9-11,15-17,21,24,26,30H,4-8,12-14,18-20,22H2,1-3H3,(H,33,34)(H,35,36)/t26-,30+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.78 g/mol, XLogP of 7.64, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).