2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid

C12H16N4O4 — CID 171880139

IUPAC2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C12H16N4O4/c1-6-4-7(10(13)8(5-6)12(19)20)11(18)9(17)2-3-15-16-14/h4-5,9,11,17-18H,2-3,13H2,1H3,(H,19,20)
InChIKeyMJLMMFCDGUVQTI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.37
Rot. Bonds6

About 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid

2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid (PubChem CID 171880139) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
PubChem CID171880139
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C12H16N4O4/c1-6-4-7(10(13)8(5-6)12(19)20)11(18)9(17)2-3-15-16-14/h4-5,9,11,17-18H,2-3,13H2,1H3,(H,19,20)
InChIKeyMJLMMFCDGUVQTI-UHFFFAOYSA-N
XLogP1.37
TPSA152.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
3-(4-azido-1,2-dihydroxybutyl)-5-methylpyridine-2-carboxylic acid
CID 171879919
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
6-amino-5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171879842
1-(6-amino-4-methyl-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171879144
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid (CID 171880139) is 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(N)c(C(O)C(O)CCN=[N+]=[N-])c1.
What is the InChIKey of 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid?
The InChIKey is MJLMMFCDGUVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-6-4-7(10(13)8(5-6)12(19)20)11(18)9(17)2-3-15-16-14/h4-5,9,11,17-18H,2-3,13H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid?
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid is sourced from PubChem (CID 171880139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).