3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide

C16H17NO4 — CID 102103629

IUPAC3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO4/c18-10-13(8-11-4-2-1-3-5-11)17-16(21)12-6-7-14(19)15(20)9-12/h1-7,9,13,18-20H,8,10H2,(H,17,21)/t13-/m0/s1
InChIKeyPJPGHPWWCHJZNR-ZDUSSCGKSA-N
MW287.32 g/mol
LogP1.43
Rot. Bonds5

About 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide

3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide (PubChem CID 102103629) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
PubChem CID102103629
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H17NO4/c18-10-13(8-11-4-2-1-3-5-11)17-16(21)12-6-7-14(19)15(20)9-12/h1-7,9,13,18-20H,8,10H2,(H,17,21)/t13-/m0/s1
InChIKeyPJPGHPWWCHJZNR-ZDUSSCGKSA-N
XLogP1.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]anthracene-2-carboxamide
CID 101341857
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
2,6-dichloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673888
4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide
CID 115874287
3-amino-4-chloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107860609
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzamide
CID 107861214
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide (CID 102103629) is 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide is O=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide?
The InChIKey is PJPGHPWWCHJZNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO4/c18-10-13(8-11-4-2-1-3-5-11)17-16(21)12-6-7-14(19)15(20)9-12/h1-7,9,13,18-20H,8,10H2,(H,17,21)/t13-/m0/s1.
What are the key properties of 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide?
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide has a molecular weight of 287.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 102103629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).