[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate

C18H22N6O3 — CID 164908648

IUPAC[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N
InChIInChI=1S/C18H22N6O3/c1-3-6-16(25)27-14-8-5-4-7-12(14)23-24-13-9-10-15(21-17(13)20)22-18(26)11(2)19/h4-5,7-11H,3,6,19H2,1-2H3,(H3,20,21,22,26)/b24-23+/t11-/m0/s1
InChIKeyYSTQIMXGMDXIJY-LQYYBXHWSA-N
MW370.41 g/mol
LogP3.07
Rot. Bonds7

About [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate

[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate (PubChem CID 164908648) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate
PubChem CID164908648
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N
InChIInChI=1S/C18H22N6O3/c1-3-6-16(25)27-14-8-5-4-7-12(14)23-24-13-9-10-15(21-17(13)20)22-18(26)11(2)19/h4-5,7-11H,3,6,19H2,1-2H3,(H3,20,21,22,26)/b24-23+/t11-/m0/s1
InChIKeyYSTQIMXGMDXIJY-LQYYBXHWSA-N
XLogP3.07
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Ethoxyphenyl)-N-{[(2-methoxyethyl)carbamoyl]methyl}-N'-(pyridin-2-YL)succinamide
CID 3205199
Pentanedioic acid cyclohexylcarbamoylmethyl-(2-ethoxy-phenyl)-amide pyridin-2-ylamide
CID 647847
Pentanedioic acid cyclopentylcarbamoylmethyl-(2-ethoxy-phenyl)-amide pyridin-2-ylamide
CID 648704
Methyl 2-[[4-(2-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazine-2-carbonyl]amino]acetate
CID 134800143
1-[(3S)-1-methyl-2-oxopiperidin-3-yl]-3-(6-phenoxy-2-pyridinyl)urea
CID 164635904
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
N1-(2-(4-fluorophenoxy)ethyl)-N2-(6-methylpyridin-2-yl)oxalamide
CID 45586405
3-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111921601
3-[[amino-[2-(trifluoromethoxy)anilino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 112380907
3-[[amino-[2-(trifluoromethoxy)anilino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 112380908
2-[4-(6-fluoropyridin-2-yl)piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 171691037
N-(2-ethoxyphenyl)-4-(6-fluoropyridin-2-yl)-3-methylpiperazine-1-carboxamide
CID 172005190

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate (CID 164908648) is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate is CCCC(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@H](C)N)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate?
The InChIKey is YSTQIMXGMDXIJY-LQYYBXHWSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-6-16(25)27-14-8-5-4-7-12(14)23-24-13-9-10-15(21-17(13)20)22-18(26)11(2)19/h4-5,7-11H,3,6,19H2,1-2H3,(H3,20,21,22,26)/b24-23+/t11-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate?
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate has a molecular weight of 370.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] butanoate is sourced from PubChem (CID 164908648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).