2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

C14H18N2O4S — CID 120526442

IUPAC2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCN(C)C(=O)c1cccc(C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-16(2)14(20)11-5-3-4-10(8-11)13(19)15-6-7-21-9-12(17)18/h3-5,8H,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIWPFROLLDGCQFM-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.94
Rot. Bonds7

About 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526442) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526442
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCN(C)C(=O)c1cccc(C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-16(2)14(20)11-5-3-4-10(8-11)13(19)15-6-7-21-9-12(17)18/h3-5,8H,6-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyIWPFROLLDGCQFM-UHFFFAOYSA-N
XLogP0.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N-dimethyl-1-N-[2-(methylamino)ethyl]benzene-1,3-dicarboxamide
CID 119504359
2-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241565
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241903
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
1-N-(2-amino-2-methylpropyl)-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 119630681
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115246
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
2-[2-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242448
3-[3-(dimethylcarbamoyl)phenyl]-N-ethylbenzamide
CID 70972215
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (CID 120526442) is 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is CN(C)C(=O)c1cccc(C(=O)NCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is IWPFROLLDGCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-16(2)14(20)11-5-3-4-10(8-11)13(19)15-6-7-21-9-12(17)18/h3-5,8H,6-7,9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).