2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid

C14H15NO7S — CID 59487742

IUPAC2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
SMILESCOC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)O)NC(C)=O
InChIInChI=1S/C14H15NO7S/c1-8(16)15-10(13(19)21-2)7-23-14(20)22-11-6-4-3-5-9(11)12(17)18/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyFSCGBJWTBJKTPJ-SNVBAGLBSA-N
MW341.34 g/mol
LogP1.29
Rot. Bonds6

About 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid

2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid (PubChem CID 59487742) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
PubChem CID59487742
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
SMILESCOC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)O)NC(C)=O
InChIInChI=1S/C14H15NO7S/c1-8(16)15-10(13(19)21-2)7-23-14(20)22-11-6-4-3-5-9(11)12(17)18/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyFSCGBJWTBJKTPJ-SNVBAGLBSA-N
XLogP1.29
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid?
The IUPAC name of 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid (CID 59487742) is 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid.
What is the SMILES notation for 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid?
The canonical SMILES for 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid is COC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)O)NC(C)=O.
What is the InChIKey of 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid?
The InChIKey is FSCGBJWTBJKTPJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15NO7S/c1-8(16)15-10(13(19)21-2)7-23-14(20)22-11-6-4-3-5-9(11)12(17)18/h3-6,10H,7H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid?
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid has a molecular weight of 341.34 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid is sourced from PubChem (CID 59487742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).