2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid

C12H20N4O3 — CID 161284878

IUPAC2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid
SMILESC=NN(CC(=O)N(CC(=O)O)C1CC1)/C(=C/N)CC
InChIInChI=1S/C12H20N4O3/c1-3-9(6-13)16(14-2)7-11(17)15(8-12(18)19)10-4-5-10/h6,10H,2-5,7-8,13H2,1H3,(H,18,19)/b9-6+
InChIKeyVFORTAPMEZTVCP-RMKNXTFCSA-N
MW268.32 g/mol
LogP0.19
Rot. Bonds8

About 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid

2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid (PubChem CID 161284878) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid
PubChem CID161284878
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid
SMILESC=NN(CC(=O)N(CC(=O)O)C1CC1)/C(=C/N)CC
InChIInChI=1S/C12H20N4O3/c1-3-9(6-13)16(14-2)7-11(17)15(8-12(18)19)10-4-5-10/h6,10H,2-5,7-8,13H2,1H3,(H,18,19)/b9-6+
InChIKeyVFORTAPMEZTVCP-RMKNXTFCSA-N
XLogP0.19
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(nonanoyl)amino]acetic acid
CID 54945844
2-[cyclopropyl-(2-methylcyclopropanecarbonyl)amino]acetic acid
CID 60825503
2-[carboxymethyl-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]amino]acetic acid
CID 55245176
2-[cyclopropyl-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]amino]acetic acid
CID 54945400
2-[(4-amino-3-methylbutanoyl)-cyclopropylamino]acetic acid
CID 81086743
2-[cyclopropyl-(2-propylsulfonylacetyl)amino]acetic acid
CID 119194760
2-[cyclopropyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]acetic acid
CID 54946187
2-[5-aminohexanoyl(cyclopentyl)amino]acetic acid
CID 82851549
2-[(2-tert-butylsulfonylacetyl)-cyclopropylamino]acetic acid
CID 120517721
2-[cyclopropyl(2,2-dimethylbutanoyl)amino]acetic acid
CID 62680100
2-[cyclopropyl-[2-(4-ethoxyphenoxy)acetyl]amino]acetic acid
CID 60826404
2-[3-(tert-butylamino)propanoyl-cyclopropylamino]acetic acid
CID 61160915

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid (CID 161284878) is 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid is C=NN(CC(=O)N(CC(=O)O)C1CC1)/C(=C/N)CC.
What is the InChIKey of 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid?
The InChIKey is VFORTAPMEZTVCP-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-9(6-13)16(14-2)7-11(17)15(8-12(18)19)10-4-5-10/h6,10H,2-5,7-8,13H2,1H3,(H,18,19)/b9-6+.
What are the key properties of 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid?
2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-1-aminobut-1-en-2-yl]-(methylideneamino)amino]acetyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 161284878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).