[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid

C14H21BN2O7 — CID 174036041

IUPAC[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid
SMILESCC(=O)N[C@@H]1C(Nc2ccc(B(O)O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C14H21BN2O7/c1-7(19)16-11-13(21)12(20)10(6-18)24-14(11)17-9-4-2-8(3-5-9)15(22)23/h2-5,10-14,17-18,20-23H,6H2,1H3,(H,16,19)/t10?,11-,12?,13?,14?/m0/s1
InChIKeyKLZJVSTXVOGXHR-VJGVLAAASA-N
MW340.14 g/mol
LogP-3.28
Rot. Bonds5

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

[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid (PubChem CID 174036041) has the molecular formula C14H21BN2O7 and a molecular weight of 340.14 g/mol. Its IUPAC name is [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid
PubChem CID174036041
Molecular FormulaC14H21BN2O7
Molecular Weight340.14 g/mol
Exact Mass340.14
IUPAC Name[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid
SMILESCC(=O)N[C@@H]1C(Nc2ccc(B(O)O)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C14H21BN2O7/c1-7(19)16-11-13(21)12(20)10(6-18)24-14(11)17-9-4-2-8(3-5-9)15(22)23/h2-5,10-14,17-18,20-23H,6H2,1H3,(H,16,19)/t10?,11-,12?,13?,14?/m0/s1
InChIKeyKLZJVSTXVOGXHR-VJGVLAAASA-N
XLogP-3.28
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.14
LogP ≤ 5-3.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid (CID 174036041) is [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid is CC(=O)N[C@@H]1C(Nc2ccc(B(O)O)cc2)OC(CO)C(O)C1O.
What is the InChIKey of [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid?
The InChIKey is KLZJVSTXVOGXHR-VJGVLAAASA-N. The full InChI is InChI=1S/C14H21BN2O7/c1-7(19)16-11-13(21)12(20)10(6-18)24-14(11)17-9-4-2-8(3-5-9)15(22)23/h2-5,10-14,17-18,20-23H,6H2,1H3,(H,16,19)/t10?,11-,12?,13?,14?/m0/s1.
What are the key properties of [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid?
[4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid has a molecular weight of 340.14 g/mol, XLogP of -3.28, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 174036041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).