2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid

C14H15NO6S — CID 89023107

IUPAC2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
SMILESCC(=O)N[C@H](CSC(C)=O)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO6S/c1-8(16)15-11(7-22-9(2)17)14(20)21-12-6-4-3-5-10(12)13(18)19/h3-6,11H,7H2,1-2H3,(H,15,16)(H,18,19)/t11-/m1/s1
InChIKeyZEAZINMSLZJHHT-LLVKDONJSA-N
MW325.34 g/mol
LogP1.07
Rot. Bonds6

About 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid

2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid (PubChem CID 89023107) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
PubChem CID89023107
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
SMILESCC(=O)N[C@H](CSC(C)=O)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C14H15NO6S/c1-8(16)15-11(7-22-9(2)17)14(20)21-12-6-4-3-5-10(12)13(18)19/h3-6,11H,7H2,1-2H3,(H,15,16)(H,18,19)/t11-/m1/s1
InChIKeyZEAZINMSLZJHHT-LLVKDONJSA-N
XLogP1.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
CID 158459228
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
2-[2-[(2-aminoacetyl)amino]-2-hydroxyacetyl]oxybenzoic acid
CID 142678753

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid?
The IUPAC name of 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid (CID 89023107) is 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid.
What is the SMILES notation for 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid?
The canonical SMILES for 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid is CC(=O)N[C@H](CSC(C)=O)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid?
The InChIKey is ZEAZINMSLZJHHT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-8(16)15-11(7-22-9(2)17)14(20)21-12-6-4-3-5-10(12)13(18)19/h3-6,11H,7H2,1-2H3,(H,15,16)(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid?
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid has a molecular weight of 325.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid is sourced from PubChem (CID 89023107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).