(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid

C12H15N3O3 — CID 157294780

IUPAC(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
SMILESC[C@H](CN=[N+]=[N-])[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-9(7-14-15-13)11(12(16)17)18-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyUARBHVVWQOPQBL-MWLCHTKSSA-N
MW249.27 g/mol
LogP2.60
Rot. Bonds7

About (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid

(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid (PubChem CID 157294780) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
PubChem CID157294780
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
SMILESC[C@H](CN=[N+]=[N-])[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-9(7-14-15-13)11(12(16)17)18-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyUARBHVVWQOPQBL-MWLCHTKSSA-N
XLogP2.60
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-azido-2-phenylmethoxypropanal
CID 130004617
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
4-formamido-3-methyl-2-phenylmethoxybutanoic acid
CID 174622466
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
CID 102020012
(2S,3R)-3-methyl-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 67806638
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
[(1R,2S)-3-azido-1-dimethoxyphosphoryl-2-phenylmethoxypropyl] acetate
CID 101189575
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid?
The IUPAC name of (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid (CID 157294780) is (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid?
The canonical SMILES for (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid is C[C@H](CN=[N+]=[N-])[C@@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid?
The InChIKey is UARBHVVWQOPQBL-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(7-14-15-13)11(12(16)17)18-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid?
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 157294780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).