(2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid

C8H14N2O6S — CID 123439345

About (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid

(2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid (PubChem CID 123439345) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid
• PubChem CID: 123439345
• Molecular Formula: C8H14N2O6S
• Molecular Weight: 266.27 g/mol
• Exact Mass: 266.06
• IUPAC Name: (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid
• SMILES: N[C@](CCC(=O)O)(N[C@@H](CS)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H14N2O6S/c9-8(7(15)16,2-1-5(11)12)10-4(3-17)6(13)14/h4,10,17H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,8+/m0/s1
• InChIKey: TXKFFSHNIITMKF-RNHFCUEFSA-N
• XLogP: -1.44
• TPSA: 149.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	266.27
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid (CID 123439345) is (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid is N[C@](CCC(=O)O)(N[C@@H](CS)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid?

The InChIKey is TXKFFSHNIITMKF-RNHFCUEFSA-N. The full InChI is InChI=1S/C8H14N2O6S/c9-8(7(15)16,2-1-5(11)12)10-4(3-17)6(13)14/h4,10,17H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,8+/m0/s1.

What are the key properties of (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid?

(2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid has a molecular weight of 266.27 g/mol, XLogP of -1.44, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid is sourced from PubChem (CID 123439345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).