4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid

C21H23NO4 — CID 50961575

IUPAC4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H23NO4/c1-14(23)22-18-12-19(11-15-5-3-2-4-6-15)26-20(13-18)16-7-9-17(10-8-16)21(24)25/h2-10,18-20H,11-13H2,1H3,(H,22,23)(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyHTDPUNAYMZEFDA-AABGKKOBSA-N
MW353.42 g/mol
LogP3.35
Rot. Bonds5

About 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid

4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid (PubChem CID 50961575) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid
PubChem CID50961575
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid
SMILESCC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H23NO4/c1-14(23)22-18-12-19(11-15-5-3-2-4-6-15)26-20(13-18)16-7-9-17(10-8-16)21(24)25/h2-10,18-20H,11-13H2,1H3,(H,22,23)(H,24,25)/t18-,19+,20+/m1/s1
InChIKeyHTDPUNAYMZEFDA-AABGKKOBSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid (CID 50961575) is 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid is CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid?
The InChIKey is HTDPUNAYMZEFDA-AABGKKOBSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(23)22-18-12-19(11-15-5-3-2-4-6-15)26-20(13-18)16-7-9-17(10-8-16)21(24)25/h2-10,18-20H,11-13H2,1H3,(H,22,23)(H,24,25)/t18-,19+,20+/m1/s1.
What are the key properties of 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid?
4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,6S)-4-acetamido-6-benzyloxan-2-yl]benzoic acid is sourced from PubChem (CID 50961575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).