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

C13H20N4O7 — CID 10088846

IUPAC(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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)/t6-,7+,9+,10+,11+/m0/s1
InChIKeyGBVSNIYQERCVHL-CNYIRLTGSA-N
MW344.32 g/mol
LogP-1.11
Rot. Bonds7

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

(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10088846) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 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-carboxylic acid.

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-carboxylic acid
PubChem CID10088846
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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)/t6-,7+,9+,10+,11+/m0/s1
InChIKeyGBVSNIYQERCVHL-CNYIRLTGSA-N
XLogP-1.11
TPSA185.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
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-carboxylic acid (CID 10088846) is (2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is GBVSNIYQERCVHL-CNYIRLTGSA-N. 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)/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-carboxylic acid?
(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of -1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 7 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-carboxylic acid is sourced from PubChem (CID 10088846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).