3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid

C14H24N4O6 — CID 123649575

IUPAC3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C/N=N/CC(C)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C14H24N4O6/c1-9(13(23)15-5-3-11(19)20)7-17-18-8-10(2)14(24)16-6-4-12(21)22/h9-10H,3-8H2,1-2H3,(H,15,23)(H,16,24)(H,19,20)(H,21,22)/b18-17+
InChIKeyIOBGRCJZZDSOCM-ISLYRVAYSA-N
MW344.37 g/mol
LogP-0.11
Rot. Bonds12

About 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid

3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 123649575) has the molecular formula C14H24N4O6 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
PubChem CID123649575
Molecular FormulaC14H24N4O6
Molecular Weight344.37 g/mol
Exact Mass344.17
IUPAC Name3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C/N=N/CC(C)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O
InChIInChI=1S/C14H24N4O6/c1-9(13(23)15-5-3-11(19)20)7-17-18-8-10(2)14(24)16-6-4-12(21)22/h9-10H,3-8H2,1-2H3,(H,15,23)(H,16,24)(H,19,20)(H,21,22)/b18-17+
InChIKeyIOBGRCJZZDSOCM-ISLYRVAYSA-N
XLogP-0.11
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-butyl-3-[[3-(butylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanamide
CID 87073378
bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
CID 174949925
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
3-[[(2R)-2-(carboxymethylamino)propanoyl]amino]propanoic acid
CID 88998079
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
3-[[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 146653249
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid (CID 123649575) is 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid is CC(C/N=N/CC(C)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is IOBGRCJZZDSOCM-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H24N4O6/c1-9(13(23)15-5-3-11(19)20)7-17-18-8-10(2)14(24)16-6-4-12(21)22/h9-10H,3-8H2,1-2H3,(H,15,23)(H,16,24)(H,19,20)(H,21,22)/b18-17+.
What are the key properties of 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid?
3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-(2-carboxyethylamino)-2-methyl-3-oxopropyl]diazenyl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 123649575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).