(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid

C11H13N3O4 — CID 170206391

IUPAC(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1OC
InChIInChI=1S/C11H13N3O4/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(15)16)13-14-12/h3-4,6,8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyXIZBNAPSWBKQGE-QMMMGPOBSA-N
MW251.24 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid

(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 170206391) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID170206391
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1OC
InChIInChI=1S/C11H13N3O4/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(15)16)13-14-12/h3-4,6,8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyXIZBNAPSWBKQGE-QMMMGPOBSA-N
XLogP2.01
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.01
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

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
4-(3-azidobutyl)-1,2-dimethoxybenzene
CID 10561738
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid (CID 170206391) is (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C[C@H](N=[N+]=[N-])C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is XIZBNAPSWBKQGE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(15)16)13-14-12/h3-4,6,8H,5H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid?
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 170206391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).