[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate

C15H19N3O9 — CID 56946366

IUPAC[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate
SMILESCC(=O)N[C@H]1[C@H](OC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O9/c1-7(20)16-11-13(22)12(21)10(6-19)26-14(11)27-15(23)17-8-2-4-9(5-3-8)18(24)25/h2-5,10-14,19,21-22H,6H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHTBDKFDPNCDWIC-KSTCHIGDSA-N
MW385.33 g/mol
LogP-0.91
Rot. Bonds5

About [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate

[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate (PubChem CID 56946366) has the molecular formula C15H19N3O9 and a molecular weight of 385.33 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate
PubChem CID56946366
Molecular FormulaC15H19N3O9
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate
SMILESCC(=O)N[C@H]1[C@H](OC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O9/c1-7(20)16-11-13(22)12(21)10(6-19)26-14(11)27-15(23)17-8-2-4-9(5-3-8)18(24)25/h2-5,10-14,19,21-22H,6H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHTBDKFDPNCDWIC-KSTCHIGDSA-N
XLogP-0.91
TPSA180.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate 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

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
CID 101433420
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-nitrophenoxy)oxan-3-yl]acetamide
CID 7082524
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
N-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)sulfanyloxan-3-yl]acetamide
CID 124931406
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate (CID 56946366) is [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate is CC(=O)N[C@H]1[C@H](OC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is HTBDKFDPNCDWIC-KSTCHIGDSA-N. The full InChI is InChI=1S/C15H19N3O9/c1-7(20)16-11-13(22)12(21)10(6-19)26-14(11)27-15(23)17-8-2-4-9(5-3-8)18(24)25/h2-5,10-14,19,21-22H,6H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate?
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 385.33 g/mol, XLogP of -0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 56946366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).