methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C13H20N4O7 — CID 10497603

IUPACmethyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OC)=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O7/c1-3-9(20)15-10-6(16-17-14)4-8(13(22)23-2)24-12(10)11(21)7(19)5-18/h4,6-7,10-12,18-19,21H,3,5H2,1-2H3,(H,15,20)/t6-,7+,10+,11+,12+/m0/s1
InChIKeyDTZYIEUXTSKLHN-MXMUJRTHSA-N
MW344.32 g/mol
LogP-1.27
Rot. Bonds7

About methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10497603) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10497603
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Namemethyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OC)=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O7/c1-3-9(20)15-10-6(16-17-14)4-8(13(22)23-2)24-12(10)11(21)7(19)5-18/h4,6-7,10-12,18-19,21H,3,5H2,1-2H3,(H,15,20)/t6-,7+,10+,11+,12+/m0/s1
InChIKeyDTZYIEUXTSKLHN-MXMUJRTHSA-N
XLogP-1.27
TPSA174.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 159911584
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675845
(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675839
sodium (2R,3R,4S)-4-azido-3-[[(E)-2-methylbut-2-enoyl]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118713243
methyl (2R,3R,4S)-4-acetyloxy-3-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10853956
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139026026
methyl 3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 14802589
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2R)-2,3-diacetyloxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11177845
(2R,3R,4R)-3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57297075
methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 169432474
octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23380458

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10497603) is methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OC)=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is DTZYIEUXTSKLHN-MXMUJRTHSA-N. The full InChI is InChI=1S/C13H20N4O7/c1-3-9(20)15-10-6(16-17-14)4-8(13(22)23-2)24-12(10)11(21)7(19)5-18/h4,6-7,10-12,18-19,21H,3,5H2,1-2H3,(H,15,20)/t6-,7+,10+,11+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 344.32 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10497603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).