dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate

C8H12N4O5 — CID 10490460

IUPACdimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C8H12N4O5/c1-4(13)10-5(7(14)16-2)6(11-12-9)8(15)17-3/h5-6H,1-3H3,(H,10,13)/t5-,6+/m1/s1
InChIKeyHFUIIJBDADGUFT-RITPCOANSA-N
MW244.21 g/mol
LogP-0.48
Rot. Bonds5

About dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate

dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate (PubChem CID 10490460) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
PubChem CID10490460
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Namedimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C8H12N4O5/c1-4(13)10-5(7(14)16-2)6(11-12-9)8(15)17-3/h5-6H,1-3H3,(H,10,13)/t5-,6+/m1/s1
InChIKeyHFUIIJBDADGUFT-RITPCOANSA-N
XLogP-0.48
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate (CID 10490460) is dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate is COC(=O)[C@@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate?
The InChIKey is HFUIIJBDADGUFT-RITPCOANSA-N. The full InChI is InChI=1S/C8H12N4O5/c1-4(13)10-5(7(14)16-2)6(11-12-9)8(15)17-3/h5-6H,1-3H3,(H,10,13)/t5-,6+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate?
dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate has a molecular weight of 244.21 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate is sourced from PubChem (CID 10490460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).