2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

C12H17AsN2O3S — CID 173094516

IUPAC2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(NC(=O)C([AsH2])CS)cc1)C(=O)O
InChIInChI=1S/C12H17AsN2O3S/c13-9(6-19)11(16)15-8-3-1-7(2-4-8)5-10(14)12(17)18/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18)
InChIKeyVJGXMICPHZCOLC-UHFFFAOYSA-N
MW344.27 g/mol
LogP-0.07
Rot. Bonds6

About 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid

2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 173094516) has the molecular formula C12H17AsN2O3S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
PubChem CID173094516
Molecular FormulaC12H17AsN2O3S
Molecular Weight344.27 g/mol
Exact Mass344.02
IUPAC Name2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(NC(=O)C([AsH2])CS)cc1)C(=O)O
InChIInChI=1S/C12H17AsN2O3S/c13-9(6-19)11(16)15-8-3-1-7(2-4-8)5-10(14)12(17)18/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18)
InChIKeyVJGXMICPHZCOLC-UHFFFAOYSA-N
XLogP-0.07
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
CID 146277960
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
2-amino-3-[4-[[methyl(nitroso)carbamoyl]amino]phenyl]propanoic acid
CID 23271553
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
CID 155319756

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid (CID 173094516) is 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is NC(Cc1ccc(NC(=O)C([AsH2])CS)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is VJGXMICPHZCOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17AsN2O3S/c13-9(6-19)11(16)15-8-3-1-7(2-4-8)5-10(14)12(17)18/h1-4,9-10,19H,5-6,13-14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid?
2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 344.27 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 173094516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).