2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid

C17H17N3O4 — CID 102495581

IUPAC2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
SMILES[N-]=[N+]=NC(C(=O)O)C(O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O4/c18-20-19-16(17(22)23)15(21)10-12-6-8-14(9-7-12)24-11-13-4-2-1-3-5-13/h1-9,15-16,21H,10-11H2,(H,22,23)
InChIKeyKZEUOVQHJMGOFZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.93
Rot. Bonds8

About 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid

2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid (PubChem CID 102495581) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
PubChem CID102495581
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
SMILES[N-]=[N+]=NC(C(=O)O)C(O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O4/c18-20-19-16(17(22)23)15(21)10-12-6-8-14(9-7-12)24-11-13-4-2-1-3-5-13/h1-9,15-16,21H,10-11H2,(H,22,23)
InChIKeyKZEUOVQHJMGOFZ-UHFFFAOYSA-N
XLogP2.93
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
CID 123215162
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
2-azido-1-(4-phenylmethoxyphenyl)ethanone
CID 71416333

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid (CID 102495581) is 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid is [N-]=[N+]=NC(C(=O)O)C(O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid?
The InChIKey is KZEUOVQHJMGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-20-19-16(17(22)23)15(21)10-12-6-8-14(9-7-12)24-11-13-4-2-1-3-5-13/h1-9,15-16,21H,10-11H2,(H,22,23).
What are the key properties of 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid?
2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 102495581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).