dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate

C8H12N4O6 — CID 10753806

IUPACdimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N4O6/c1-16-6(13)4(10-8(15)18-3)5(11-12-9)7(14)17-2/h4-5H,1-3H3,(H,10,15)/t4-,5+/m1/s1
InChIKeyYDKWIKISTBQRJZ-UHNVWZDZSA-N
MW260.21 g/mol
LogP-0.26
Rot. Bonds5

About dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate

dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate (PubChem CID 10753806) has the molecular formula C8H12N4O6 and a molecular weight of 260.21 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate
PubChem CID10753806
Molecular FormulaC8H12N4O6
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Namedimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N4O6/c1-16-6(13)4(10-8(15)18-3)5(11-12-9)7(14)17-2/h4-5H,1-3H3,(H,10,15)/t4-,5+/m1/s1
InChIKeyYDKWIKISTBQRJZ-UHNVWZDZSA-N
XLogP-0.26
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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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Related Compounds

dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
CID 10490460
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl (2S,3R)-2-azido-3-trimethylsilyloxybutanoate
CID 11148952
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18631418
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 155209949
methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
CID 18631415
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
CID 174388659

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate (CID 10753806) is dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate is COC(=O)N[C@@H](C(=O)OC)[C@H](N=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate?
The InChIKey is YDKWIKISTBQRJZ-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H12N4O6/c1-16-6(13)4(10-8(15)18-3)5(11-12-9)7(14)17-2/h4-5H,1-3H3,(H,10,15)/t4-,5+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate?
dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate has a molecular weight of 260.21 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-azido-3-(methoxycarbonylamino)butanedioate is sourced from PubChem (CID 10753806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).