(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid

C17H20N6O4 — CID 164909088

IUPAC(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N)C(=O)O
InChIInChI=1S/C17H20N6O4/c1-9(2)14(16(24)25)21-17(26)27-12-6-4-3-5-10(12)22-23-11-7-8-13(18)20-15(11)19/h3-9,14H,1-2H3,(H,21,26)(H,24,25)(H4,18,19,20)/b23-22+/t14-/m1/s1
InChIKeyYWOGITNEZPKQFI-DGIAWOHRSA-N
MW372.39 g/mol
LogP2.86
Rot. Bonds6

About (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid

(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid (PubChem CID 164909088) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid
PubChem CID164909088
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N)C(=O)O
InChIInChI=1S/C17H20N6O4/c1-9(2)14(16(24)25)21-17(26)27-12-6-4-3-5-10(12)22-23-11-7-8-13(18)20-15(11)19/h3-9,14H,1-2H3,(H,21,26)(H,24,25)(H4,18,19,20)/b23-22+/t14-/m1/s1
InChIKeyYWOGITNEZPKQFI-DGIAWOHRSA-N
XLogP2.86
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] acetate
CID 164909288
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
CID 174266374
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
CID 164909063
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260658
acetic acid;methanol;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 173010662
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
acetyl chloride;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 87308906
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 164909180
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260701
N-[6-amino-3-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]acetamide
CID 164908733
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid (CID 164909088) is (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Oc1ccccc1/N=N/c1ccc(N)nc1N)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The InChIKey is YWOGITNEZPKQFI-DGIAWOHRSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-9(2)14(16(24)25)21-17(26)27-12-6-4-3-5-10(12)22-23-11-7-8-13(18)20-15(11)19/h3-9,14H,1-2H3,(H,21,26)(H,24,25)(H4,18,19,20)/b23-22+/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid has a molecular weight of 372.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]carbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 164909088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).