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

C13H19N4O7- — CID 172675839

IUPAC(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O7/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23)/p-1/t6-,7+,9+,10+,11+/m0/s1
InChIKeyGBVSNIYQERCVHL-CNYIRLTGSA-M
MW343.32 g/mol
LogP-2.45
Rot. Bonds7

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

(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 172675839) has the molecular formula C13H19N4O7- and a molecular weight of 343.32 g/mol. Its IUPAC name is (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID172675839
Molecular FormulaC13H19N4O7-
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C13H20N4O7/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23)/p-1/t6-,7+,9+,10+,11+/m0/s1
InChIKeyGBVSNIYQERCVHL-CNYIRLTGSA-M
XLogP-2.45
TPSA187.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-2.45
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

(2R,3R,4S)-4-azido-3-(2-hydroxypropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172675845
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
sodium (2R,3R,4S)-4-(diaminomethylideneamino)-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118713238
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
methyl (2R,3R,4S)-4-azido-3-(propanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10497603
(2R,3R,4R)-3-acetamido-4-(azidomethyl)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 58633215
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223
(2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 101208674

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 172675839) is (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is GBVSNIYQERCVHL-CNYIRLTGSA-M. The full InChI is InChI=1S/C13H20N4O7/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23)/p-1/t6-,7+,9+,10+,11+/m0/s1.
What are the key properties of (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 343.32 g/mol, XLogP of -2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 172675839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).