2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate

C7H13N3O4S — CID 7408544

IUPAC2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate
SMILES[NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]
InChIInChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyCEXINUGNTZFNRY-BYPYZUCNSA-N
MW235.26 g/mol
LogP-4.49
Rot. Bonds6

About 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate

2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate (PubChem CID 7408544) has the molecular formula C7H13N3O4S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate
PubChem CID7408544
Molecular FormulaC7H13N3O4S
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate
SMILES[NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]
InChIInChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyCEXINUGNTZFNRY-BYPYZUCNSA-N
XLogP-4.49
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-4.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate (CID 7408544) is 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate is [NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate?
The InChIKey is CEXINUGNTZFNRY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate?
2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate has a molecular weight of 235.26 g/mol, XLogP of -4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 7408544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).