[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate

C11H12N2O5S — CID 58758406

IUPAC[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate
SMILESNC(=O)NC(CS)C(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C11H12N2O5S/c12-11(17)13-7(5-19)10(16)18-9(15)6-3-1-2-4-8(6)14/h1-4,7,14,19H,5H2,(H3,12,13,17)
InChIKeyCYDJUCRDNYNUOP-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.04
Rot. Bonds4

About [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate

[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate (PubChem CID 58758406) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate
PubChem CID58758406
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate
SMILESNC(=O)NC(CS)C(=O)OC(=O)c1ccccc1O
InChIInChI=1S/C11H12N2O5S/c12-11(17)13-7(5-19)10(16)18-9(15)6-3-1-2-4-8(6)14/h1-4,7,14,19H,5H2,(H3,12,13,17)
InChIKeyCYDJUCRDNYNUOP-UHFFFAOYSA-N
XLogP0.04
TPSA118.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
methyl 2-hydroxybenzoate;urea
CID 174888687
[2-(carbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890640
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
CID 140650856
(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 87372879
amino 2-hydroxybenzoate
CID 12598418
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
CID 174865772

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate?
The IUPAC name of [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate (CID 58758406) is [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate is NC(=O)NC(CS)C(=O)OC(=O)c1ccccc1O.
What is the InChIKey of [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate?
The InChIKey is CYDJUCRDNYNUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c12-11(17)13-7(5-19)10(16)18-9(15)6-3-1-2-4-8(6)14/h1-4,7,14,19H,5H2,(H3,12,13,17).
What are the key properties of [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate?
[2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate has a molecular weight of 284.29 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-3-sulfanylpropanoyl] 2-hydroxybenzoate is sourced from PubChem (CID 58758406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).