(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate

C20H22NO4S- — CID 9157646

IUPAC(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)COc1ccc(-c2ccc(C)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C20H23NO4S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)25-13-19(22)21-18(20(23)24)11-12-26-2/h3-10,18H,11-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t18-/m0/s1
InChIKeyCZYLIFYCCCRSTO-SFHVURJKSA-M
MW372.47 g/mol
LogP2.03
Rot. Bonds9

About (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 9157646) has the molecular formula C20H22NO4S- and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID9157646
Molecular FormulaC20H22NO4S-
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)COc1ccc(-c2ccc(C)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C20H23NO4S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)25-13-19(22)21-18(20(23)24)11-12-26-2/h3-10,18H,11-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t18-/m0/s1
InChIKeyCZYLIFYCCCRSTO-SFHVURJKSA-M
XLogP2.03
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-[4-(4-methylphenoxy)phenoxy]acetyl]amino]propanoate
CID 2333588
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2004394
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate (CID 9157646) is (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)COc1ccc(-c2ccc(C)cc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is CZYLIFYCCCRSTO-SFHVURJKSA-M. The full InChI is InChI=1S/C20H23NO4S/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)25-13-19(22)21-18(20(23)24)11-12-26-2/h3-10,18H,11-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 372.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9157646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).