2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid

C12H13NO5S — CID 174653514

IUPAC2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(CSC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C12H13NO5S/c1-7(14)12(13,11(17)18)6-19-10(16)8-4-2-3-5-9(8)15/h2-5,15H,6,13H2,1H3,(H,17,18)
InChIKeyXVEOFGVSRIWSTO-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.64
Rot. Bonds5

About 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid

2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid (PubChem CID 174653514) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid
PubChem CID174653514
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(CSC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C12H13NO5S/c1-7(14)12(13,11(17)18)6-19-10(16)8-4-2-3-5-9(8)15/h2-5,15H,6,13H2,1H3,(H,17,18)
InChIKeyXVEOFGVSRIWSTO-UHFFFAOYSA-N
XLogP0.64
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(2-hydroxybenzoyl)butanoic acid
CID 66780972
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
benzene;2-hydroxybenzamide
CID 157085280
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
(Z)-2,2-diethyl-4-(2-hydroxyphenyl)pent-3-enoic acid
CID 122364608
benzene-1,4-diamine;2-hydroxybenzoic acid
CID 162016766
sodium;2-hydroxybenzoic acid;acetate
CID 174935764
N-ethylethanamine;2-hydroxybenzoic acid;hydrate
CID 159203419
(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 69285678
CID 87183669
CID 87183669
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
2-hydroxybenzoic acid;hydrobromide
CID 70122828

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid (CID 174653514) is 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid is CC(=O)C(N)(CSC(=O)c1ccccc1O)C(=O)O.
What is the InChIKey of 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid?
The InChIKey is XVEOFGVSRIWSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7(14)12(13,11(17)18)6-19-10(16)8-4-2-3-5-9(8)15/h2-5,15H,6,13H2,1H3,(H,17,18).
What are the key properties of 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid?
2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(2-hydroxybenzoyl)sulfanylmethyl]-3-oxobutanoic acid is sourced from PubChem (CID 174653514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).