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

C14H18N2O4S — CID 43387450

IUPAC2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
SMILESCc1ccc(C)c(SCC(=O)NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-9-3-4-10(2)11(5-9)21-8-13(18)15-6-12(17)16-7-14(19)20/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyBMSHDYNBQINCHM-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.71
Rot. Bonds7

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

2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid (PubChem CID 43387450) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
PubChem CID43387450
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
SMILESCc1ccc(C)c(SCC(=O)NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-9-3-4-10(2)11(5-9)21-8-13(18)15-6-12(17)16-7-14(19)20/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyBMSHDYNBQINCHM-UHFFFAOYSA-N
XLogP0.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042807
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80708396
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 79792319
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
2-(2,5-dimethylphenyl)sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119448232

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid (CID 43387450) is 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid is Cc1ccc(C)c(SCC(=O)NCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid?
The InChIKey is BMSHDYNBQINCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-3-4-10(2)11(5-9)21-8-13(18)15-6-12(17)16-7-14(19)20/h3-5H,6-8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).