2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid

C13H15NO5S — CID 43169836

IUPAC2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)CCCNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(14-7-3-6-12(16)17)8-20-10-5-2-1-4-9(10)13(18)19/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyVKROCMYBLONAAR-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.46
Rot. Bonds8

About 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 43169836) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID43169836
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)CCCNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(14-7-3-6-12(16)17)8-20-10-5-2-1-4-9(10)13(18)19/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyVKROCMYBLONAAR-UHFFFAOYSA-N
XLogP1.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 43169836) is 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(O)CCCNC(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is VKROCMYBLONAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-11(14-7-3-6-12(16)17)8-20-10-5-2-1-4-9(10)13(18)19/h1-2,4-5H,3,6-8H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).