(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate

C5H10N2O3S — CID 7408689

IUPAC(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate
SMILES[NH3+]CC(=O)N[C@@H](CS)C(=O)[O-]
InChIInChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyMFBYPDKTAJXHNI-VKHMYHEASA-N
MW178.21 g/mol
LogP-3.61
Rot. Bonds4

About (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate

(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate (PubChem CID 7408689) has the molecular formula C5H10N2O3S and a molecular weight of 178.21 g/mol. Its IUPAC name is (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate
PubChem CID7408689
Molecular FormulaC5H10N2O3S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate
SMILES[NH3+]CC(=O)N[C@@H](CS)C(=O)[O-]
InChIInChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyMFBYPDKTAJXHNI-VKHMYHEASA-N
XLogP-3.61
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-3.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate?
The IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate (CID 7408689) is (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate is [NH3+]CC(=O)N[C@@H](CS)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate?
The InChIKey is MFBYPDKTAJXHNI-VKHMYHEASA-N. The full InChI is InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate?
(2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate has a molecular weight of 178.21 g/mol, XLogP of -3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-azaniumylacetyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 7408689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).