2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid

C13H17N3O9 — CID 129048071

IUPAC2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)C1OC(N=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C13H17N3O9/c1-24-13(23)11-6(3-9(19)20)5(2-8(17)18)7(4-10(21)22)12(25-11)15-16-14/h5-7,11-12H,2-4H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyUXCNVABIGQQDCR-UHFFFAOYSA-N
MW359.29 g/mol
LogP0.47
Rot. Bonds8

About 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid

2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 129048071) has the molecular formula C13H17N3O9 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID129048071
Molecular FormulaC13H17N3O9
Molecular Weight359.29 g/mol
Exact Mass359.10
IUPAC Name2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)C1OC(N=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C13H17N3O9/c1-24-13(23)11-6(3-9(19)20)5(2-8(17)18)7(4-10(21)22)12(25-11)15-16-14/h5-7,11-12H,2-4H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyUXCNVABIGQQDCR-UHFFFAOYSA-N
XLogP0.47
TPSA196.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
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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Related Compounds

2-[2,3,5-tris(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129048068
2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175061559
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
2-[2-(azidomethyl)-3,5-bis(carboxymethyl)-6-methoxyoxan-4-yl]acetic acid
CID 135375239
(2S)-2-azido-3-methyloxirane
CID 141301060
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde
CID 175961102
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde
CID 175961146
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175803579

Frequently Asked Questions

What is the IUPAC name of 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid (CID 129048071) is 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)C1OC(N=[N+]=[N-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is UXCNVABIGQQDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O9/c1-24-13(23)11-6(3-9(19)20)5(2-8(17)18)7(4-10(21)22)12(25-11)15-16-14/h5-7,11-12H,2-4H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 359.29 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azido-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 129048071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).