2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid

C13H18AsN3O6S — CID 46882299

IUPAC2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid
SMILESN[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H18AsN3O6S/c15-10(13(21)16-5-12(19)20)6-24-7-11(18)17-9-3-1-8(2-4-9)14(22)23/h1-4,10,22-23H,5-7,15H2,(H,16,21)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyGTPDMFHFMCXVEK-SNVBAGLBSA-N
MW419.29 g/mol
LogP-2.43
Rot. Bonds9

About 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid

2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid (PubChem CID 46882299) has the molecular formula C13H18AsN3O6S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid
PubChem CID46882299
Molecular FormulaC13H18AsN3O6S
Molecular Weight419.29 g/mol
Exact Mass419.01
IUPAC Name2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid
SMILESN[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H18AsN3O6S/c15-10(13(21)16-5-12(19)20)6-24-7-11(18)17-9-3-1-8(2-4-9)14(22)23/h1-4,10,22-23H,5-7,15H2,(H,16,21)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyGTPDMFHFMCXVEK-SNVBAGLBSA-N
XLogP-2.43
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid (CID 46882299) is 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid is N[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid?
The InChIKey is GTPDMFHFMCXVEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18AsN3O6S/c15-10(13(21)16-5-12(19)20)6-24-7-11(18)17-9-3-1-8(2-4-9)14(22)23/h1-4,10,22-23H,5-7,15H2,(H,16,21)(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid?
2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid has a molecular weight of 419.29 g/mol, XLogP of -2.43, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 46882299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).