2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate

C13H17N3O4S — CID 25246410

IUPAC2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)NCC(=O)[O-]
InChIInChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1
InChIKeyFRNQPMDCZLCKPZ-WSJCWXPMSA-N
MW311.36 g/mol
LogP-1.77
Rot. Bonds7

About 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate

2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate (PubChem CID 25246410) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate
PubChem CID25246410
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)NCC(=O)[O-]
InChIInChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1
InChIKeyFRNQPMDCZLCKPZ-WSJCWXPMSA-N
XLogP-1.77
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate (CID 25246410) is 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate is [NH3+][C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate?
The InChIKey is FRNQPMDCZLCKPZ-WSJCWXPMSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/b16-11-/t10-/m0/s1.
What are the key properties of 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate?
2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate has a molecular weight of 311.36 g/mol, XLogP of -1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-azaniumyl-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 25246410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).