2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid

C18H25NO4S — CID 119247943

IUPAC2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCOC(CC(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)13-4-6-15(7-5-13)24-12-16(20)19-8-9-23-14(11-19)10-17(21)22/h4-7,14H,8-12H2,1-3H3,(H,21,22)
InChIKeyCPMGJQWMVFQESA-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid

2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid (PubChem CID 119247943) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid
PubChem CID119247943
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCOC(CC(=O)O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)13-4-6-15(7-5-13)24-12-16(20)19-8-9-23-14(11-19)10-17(21)22/h4-7,14H,8-12H2,1-3H3,(H,21,22)
InChIKeyCPMGJQWMVFQESA-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)morpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
CID 81209125
2-[(2S)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124688467
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-[4-[2-(2-methylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66421746
2-[4-[2-(4-ethylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 119248876
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
2-[4-[2-methyl-2-(2-methylphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248442
2-[4-(2-chloro-5-methylsulfanylbenzoyl)morpholin-2-yl]acetic acid
CID 66420368
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672
2-[(2R)-4-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124692935
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid (CID 119247943) is 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid is CC(C)(C)c1ccc(SCC(=O)N2CCOC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid?
The InChIKey is CPMGJQWMVFQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-18(2,3)13-4-6-15(7-5-13)24-12-16(20)19-8-9-23-14(11-19)10-17(21)22/h4-7,14H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid?
2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid has a molecular weight of 351.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119247943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).