(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C13H17N3O3 — CID 66519979

IUPAC(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyOHSZZGXUYAWJQW-NSHDSACASA-N
MW263.30 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 66519979) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID66519979
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C13H17N3O3/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyOHSZZGXUYAWJQW-NSHDSACASA-N
XLogP3.17
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.17
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

(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
CID 59552594
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
(3S)-3-azido-1-bromo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 139251923
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
phenyl 2-azido-3-phenylpropanoate
CID 75291356
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
1-diazo-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one
CID 57025166
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetohydrazide
CID 17245093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 66519979) is (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1.
What is the InChIKey of (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is OHSZZGXUYAWJQW-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 66519979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).