4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid

C12H16N2O3S — CID 82180051

IUPAC4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid
SMILESNCCCSCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c13-6-1-7-18-8-11(15)14-10-4-2-9(3-5-10)12(16)17/h2-5H,1,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyGWRUXIGYTDPITQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.41
Rot. Bonds7

About 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid

4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 82180051) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid
PubChem CID82180051
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid
SMILESNCCCSCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3S/c13-6-1-7-18-8-11(15)14-10-4-2-9(3-5-10)12(16)17/h2-5H,1,6-8,13H2,(H,14,15)(H,16,17)
InChIKeyGWRUXIGYTDPITQ-UHFFFAOYSA-N
XLogP1.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid
CID 82182158
2-(4-aminobutylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 82180185
2-(3-aminopropylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66220054
2-(3-aminopropylsulfanyl)-N-(3-iodophenyl)acetamide
CID 66218573
2-(4-aminobutylsulfanyl)-N-(4-butylphenyl)acetamide
CID 82180180
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
2-(3-aminopropylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66217561
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
4-[[2-(2-aminoethylsulfanyl)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 84552559
N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 39162031
N-naphthalen-2-yl-2-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpropylsulfanyl]acetamide
CID 4994531

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid (CID 82180051) is 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid is NCCCSCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is GWRUXIGYTDPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-6-1-7-18-8-11(15)14-10-4-2-9(3-5-10)12(16)17/h2-5H,1,6-8,13H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid?
4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 82180051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).