(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid

C16H15N3O4 — CID 10495384

IUPAC(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid
SMILESCOc1cc(OCc2ccccc2)cc([C@H](N=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C16H15N3O4/c1-22-13-7-12(15(16(20)21)18-19-17)8-14(9-13)23-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyDAERPINPIMXVJU-HNNXBMFYSA-N
MW313.31 g/mol
LogP3.71
Rot. Bonds7

About (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid

(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid (PubChem CID 10495384) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid
PubChem CID10495384
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid
SMILESCOc1cc(OCc2ccccc2)cc([C@H](N=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C16H15N3O4/c1-22-13-7-12(15(16(20)21)18-19-17)8-14(9-13)23-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyDAERPINPIMXVJU-HNNXBMFYSA-N
XLogP3.71
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
(2R)-2-azido-2-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-N-methylacetamide
CID 11487294
3-methoxy-5-phenylmethoxyaniline
CID 12658785
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
CID 69204493
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
(3-methoxy-5-phenylmethoxyphenyl)methanamine
CID 103565951
2-azido-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoic acid
CID 102495581
4-(1-azidoethyl)-1-methoxy-2-phenylmethoxybenzene
CID 42625428
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid (CID 10495384) is (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid is COc1cc(OCc2ccccc2)cc([C@H](N=[N+]=[N-])C(=O)O)c1.
What is the InChIKey of (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid?
The InChIKey is DAERPINPIMXVJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-13-7-12(15(16(20)21)18-19-17)8-14(9-13)23-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid?
(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid has a molecular weight of 313.31 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 10495384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).