methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C24H30N4O12 — CID 129176071

IUPACmethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2ccc(CO)cc2NC(=O)CCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30N4O12/c1-12(30)36-19-20(37-13(2)31)22(38-14(3)32)24(40-21(19)23(34)35-4)39-17-8-7-15(11-29)10-16(17)27-18(33)6-5-9-26-28-25/h7-8,10,19-22,24,29H,5-6,9,11H2,1-4H3,(H,27,33)/t19-,20-,21-,22+,24?/m0/s1
InChIKeyWRKVFTSFZDFIDC-LBBBXPITSA-N
MW566.52 g/mol
LogP1.28
Rot. Bonds12

About methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 129176071) has the molecular formula C24H30N4O12 and a molecular weight of 566.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
PubChem CID129176071
Molecular FormulaC24H30N4O12
Molecular Weight566.52 g/mol
Exact Mass566.19
IUPAC Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2ccc(CO)cc2NC(=O)CCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30N4O12/c1-12(30)36-19-20(37-13(2)31)22(38-14(3)32)24(40-21(19)23(34)35-4)39-17-8-7-15(11-29)10-16(17)27-18(33)6-5-9-26-28-25/h7-8,10,19-22,24,29H,5-6,9,11H2,1-4H3,(H,27,33)/t19-,20-,21-,22+,24?/m0/s1
InChIKeyWRKVFTSFZDFIDC-LBBBXPITSA-N
XLogP1.28
TPSA221.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate
CID 129180852
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
CID 134350657
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
CID 134350659
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
CID 121376243
[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
CID 118191071
N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
CID 169275846

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 129176071) is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(Oc2ccc(CO)cc2NC(=O)CCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is WRKVFTSFZDFIDC-LBBBXPITSA-N. The full InChI is InChI=1S/C24H30N4O12/c1-12(30)36-19-20(37-13(2)31)22(38-14(3)32)24(40-21(19)23(34)35-4)39-17-8-7-15(11-29)10-16(17)27-18(33)6-5-9-26-28-25/h7-8,10,19-22,24,29H,5-6,9,11H2,1-4H3,(H,27,33)/t19-,20-,21-,22+,24?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 566.52 g/mol, XLogP of 1.28, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129176071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).