3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid

C15H18N2O5S — CID 120531425

IUPAC3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(COc1ccccc1)NCC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C15H18N2O5S/c18-12(17-15(14(20)21)6-7-23-10-15)8-16-13(19)9-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQODINHNUSAQIBA-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.26
Rot. Bonds7

About 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid

3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 120531425) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
PubChem CID120531425
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(COc1ccccc1)NCC(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C15H18N2O5S/c18-12(17-15(14(20)21)6-7-23-10-15)8-16-13(19)9-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQODINHNUSAQIBA-UHFFFAOYSA-N
XLogP0.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538943
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
N-(2-tert-butylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 112997501
N-(1-cyclopropylethyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 47117041
4-hydroxy-1-[2-[(2-phenoxyacetyl)amino]acetyl]piperidine-4-carboxylic acid
CID 120528193
4-[[2-(thiophene-2-carbonylamino)acetyl]amino]thiane-4-carboxylic acid
CID 120531061
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
N-cyclooctyl-2-[(2-phenoxyacetyl)amino]acetamide
CID 24635122
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38217020

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid (CID 120531425) is 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid is O=C(COc1ccccc1)NCC(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is QODINHNUSAQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c18-12(17-15(14(20)21)6-7-23-10-15)8-16-13(19)9-22-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid?
3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).