2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid

C14H19NO3S — CID 61021775

IUPAC2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C14H19NO3S/c1-4-15(8-14(17)18)13(16)9-19-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyUCFUVZMDZBNDMP-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.33
Rot. Bonds6

About 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid (PubChem CID 61021775) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
PubChem CID61021775
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C14H19NO3S/c1-4-15(8-14(17)18)13(16)9-19-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyUCFUVZMDZBNDMP-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935
2-(2,5-dimethylphenyl)sulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 60653053
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655642
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
N-cyclopropyl-2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)acetamide
CID 43577384
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 112786279
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid (CID 61021775) is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CSc1cc(C)ccc1C.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid?
The InChIKey is UCFUVZMDZBNDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-15(8-14(17)18)13(16)9-19-12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid?
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid is sourced from PubChem (CID 61021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).