2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid

C11H13NO3S — CID 43311833

IUPAC2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
SMILESCC(CSc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H13NO3S/c1-7(10(12)13)6-16-9-5-3-2-4-8(9)11(14)15/h2-5,7H,6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyKCFSVJFRHFZJHA-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.60
Rot. Bonds5

About 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid

2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid (PubChem CID 43311833) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
PubChem CID43311833
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
SMILESCC(CSc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H13NO3S/c1-7(10(12)13)6-16-9-5-3-2-4-8(9)11(14)15/h2-5,7H,6H2,1H3,(H2,12,13)(H,14,15)
InChIKeyKCFSVJFRHFZJHA-UHFFFAOYSA-N
XLogP1.60
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
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2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
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2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
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2-pent-3-ynylsulfanylbenzoic acid
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2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid (CID 43311833) is 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid is CC(CSc1ccccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid?
The InChIKey is KCFSVJFRHFZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(10(12)13)6-16-9-5-3-2-4-8(9)11(14)15/h2-5,7H,6H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid?
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid is sourced from PubChem (CID 43311833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).