2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid

C9H16N2O4 — CID 118362424

IUPAC2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
SMILESC/C(N)=N\CCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(8(12)13)7(9(14)15)3-4-11-6(2)10/h5,7H,3-4H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyOYAVEXVRRDTUDJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.18
Rot. Bonds6

About 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid

2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid (PubChem CID 118362424) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
PubChem CID118362424
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
SMILESC/C(N)=N\CCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(8(12)13)7(9(14)15)3-4-11-6(2)10/h5,7H,3-4H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyOYAVEXVRRDTUDJ-UHFFFAOYSA-N
XLogP0.18
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethylideneamino)-2-ethylbutanoic acid
CID 145476520
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
2-amino-5-(1-aminoethylideneamino)-3-(trifluoromethyl)pentanoic acid
CID 10130993
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
CID 20638014
2-methyl-3-octadecylbutanedioic acid
CID 21183584
(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
CID 54124456
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
CID 85040284
2-but-2-ynyl-3-methylbutanedioic acid
CID 87880799
2,3-dimethyl-4-oxopentanoic acid
CID 15560603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid?
The IUPAC name of 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid (CID 118362424) is 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid.
What is the SMILES notation for 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid?
The canonical SMILES for 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid is C/C(N)=N\CCC(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid?
The InChIKey is OYAVEXVRRDTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(8(12)13)7(9(14)15)3-4-11-6(2)10/h5,7H,3-4H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid?
2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid has a molecular weight of 216.24 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid is sourced from PubChem (CID 118362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).