[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid

C17H25N3O7 — CID 69275456

IUPAC[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid
SMILESCC(C)C(=O)N[C@H]1C(Nc2ccccc2NC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H25N3O7/c1-8(2)15(24)20-12-14(23)13(22)11(7-21)27-16(12)18-9-5-3-4-6-10(9)19-17(25)26/h3-6,8,11-14,16,18-19,21-23H,7H2,1-2H3,(H,20,24)(H,25,26)/t11-,12-,13-,14-,16?/m1/s1
InChIKeyCJIJJFWZSIIOIM-PXMXHDNPSA-N
MW383.40 g/mol
LogP-0.23
Rot. Bonds6

About [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid

[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid (PubChem CID 69275456) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid
PubChem CID69275456
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid
SMILESCC(C)C(=O)N[C@H]1C(Nc2ccccc2NC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H25N3O7/c1-8(2)15(24)20-12-14(23)13(22)11(7-21)27-16(12)18-9-5-3-4-6-10(9)19-17(25)26/h3-6,8,11-14,16,18-19,21-23H,7H2,1-2H3,(H,20,24)(H,25,26)/t11-,12-,13-,14-,16?/m1/s1
InChIKeyCJIJJFWZSIIOIM-PXMXHDNPSA-N
XLogP-0.23
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid 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

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732
[(2S)-1-oxo-1-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamic acid
CID 71281476
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl] dihydrogen phosphate
CID 101399420
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
2-acetamido-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 57340112
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
N-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methylpropanamide
CID 44538749
[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid
CID 174036041
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-(methylamino)benzamide
CID 134460654

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid?
The IUPAC name of [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid (CID 69275456) is [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid?
The canonical SMILES for [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid is CC(C)C(=O)N[C@H]1C(Nc2ccccc2NC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid?
The InChIKey is CJIJJFWZSIIOIM-PXMXHDNPSA-N. The full InChI is InChI=1S/C17H25N3O7/c1-8(2)15(24)20-12-14(23)13(22)11(7-21)27-16(12)18-9-5-3-4-6-10(9)19-17(25)26/h3-6,8,11-14,16,18-19,21-23H,7H2,1-2H3,(H,20,24)(H,25,26)/t11-,12-,13-,14-,16?/m1/s1.
What are the key properties of [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid?
[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid has a molecular weight of 383.40 g/mol, XLogP of -0.23, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 69275456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).